4-Methylcyclohexaneacetic acid, tert.-butyldimethylsilyl ester (stereoisomer 2); cis-2-tert-Butylcyclohexanol, trimethylsilyl ether;. Maltose; d-Glucohexodialdose;.
Apricot kernel contain Heterocycloalkanes: 3-(1,3-Dihydroxyisopropyl)-1,5,8,11,14,17-hexaoxacyclononadecane; 1R-Ethoxy-3-cis-methoxy-5-trans-methylcyclohexane; 6-Acetyl-β-d-mannose; 3-Hydroxy-2-methylthio-3-phenylpropanoic acid; (+)-Blebbistatin; 2-Cyclopropyl-2-nitro-1-phenyl-ethanol; 3-Pentanone, 1-hydroxy-2-methyl-1-phenyl-; Benzaldehyde; Ethiofencarb sulfone; N,N-Dimethylaniline; (1H)Pyrrole-2-carbonitrile, 5-methyl-; 3-Pyridinecarbonitrile, 1,4-dihydro-; Benzenamine, 3-methyl-; p-Aminotoluene; 2-Cyclopenten-1-one, 2-hydroxy-; Oxime-, methoxy-phenyl-; Esculetin; 2-Furancarboxaldehyde, 5-methyl-; 2,4-Dihydroxy-2,5-dimethyl-3(2H)-furan-3-one; Benzonitrile; L-Arginine, N2-[(phenylmethoxy)carbonyl]-; Thujenal; 2-Propenamide, N-[4-(1-benzoyl-4-piperidinyl)butyl]-3-(3-pyridinyl)-, (2E)-; 2-(2-Pyrazinyl)-2-propanol; Benzyl alcohol; N-α,N-ω-Di-cbz-L-arginine; Benzenemethanol, α-(2-nitrocyclopentyl)-, [1α(R*),2α]-; 1,2-Ethanediol, 1,2-diphenyl-, (R*,R*)-(±)-; α-Thujenal; Benzeneacetaldehyde; 1,3,4,6,7,8-Hexahydro-1-methyl-2H-pyrimido[1,2-a]pyrimidine; 4,6-pyrimidinediol, 2-[(methylthio)methyl]-; Thioacetic acid, S-[2-(2-phenyl[1,3]dioxan-4-yl)ethyl] ester; 1,3-Dioxolane, 2,2-dimethyl-4-(2-carbomethoxy-5-methylene-1-cyclopentyl)-,; 4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl-; β-1,5-Dibenzoyl-2-deoxy-ribofuranose; E-2-Hexenyl benzoate; Glucosamine, N-acetyl-N-benzoyl-; Guanosine; 1,2-Cyclohexanedione; Benzene, [(3-methyl-2-butenyl)oxy]-; 3-Methylpyridazine; Cytidine 5'-triphosphate; 2H-Pyran-2,6(3H)-dione; Gliotoxin; N-[2,2,2-Trifluoro-1-(isopropylamino)-1-(trifluoromethyl)ethyl]benzamide;
(3-tert-Butyl-5-hydroxymethyl-cyclohex-2-enyl)-methanol; 3,4-Dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide; Misonidazole; 3-Methyloxirane-2-carboxylic acid; Triethylenediamine; 3-Aminosalicylic acid; Carbamic acid, methyl-, 3-methylphenyl ester; Carvacryl acetate; 4-Methyl-5H-furan-2-one; 1-Propanone, 1-cyclopropyl-; 5-Nitro-2-furaldehyde semicarbazone; 5-Hydroxymethyl-2-furancarboxylic acid; 1-Propanol, 3-(phenylmethoxy)-; Benzoic acid, ethyl ester; Benzoic acid, 3-hydroxy-butyl ester; (+)-Dibenzoyl-L-tartaric acid anhydride; Benzoic acid; 2,4-Diamino-6-nitrotoluene; Nα-Benzoyl-DL-arginine-4-nitroanilide; 3-Isopropyl-2-phenyl-pent-4-en-2-ol; Octanediamide, N,N'-di-benzoyloxy-; 5H-Inden-5-one, 1,2,3,6,7,7a-hexahydro-7a-methyl-; 2-Methyl-9-β-d-ribofuranosylhypoxanthine; Phenol, 2-methoxy-; 2,4(1H,3H)-Pyrimidinedione, 5-hydroxy-; Val-His; Benzaldehyde diethylacetal; 2-Chloro-2'-hydroxy-4'-methylbenzophenone; Methanone, [6-bromo-2-methyl-1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl](4-methoxyphenyl)-; 2-Hydroxy-4-methylbenzoic acid; DL-α-Phenylglycine; Amantadine; 2'-Hydroxy-4'-methoxychalcone; 1-Phenoxy-2-propanol; 4-Hydroxyamphetamine; Corey lactone aldehyde benzoate; Furaneol; Benzeneethanamine, 2,5-dimethoxy-N-[(2-methoxyphenyl)methylene]-; N-Methyl-3,4-(methylenedioxy)benzylamine; 1,3-Benzodioxole-5-ethanamine, α-cyclopropyl-N-methyl-; 4,6-Bis(4-ethoxybenzylthio)-5-nitropyrimidine; Methanone, [1-(4-hydroxypentyl)-1H-indol-3-yl](4-methoxyphenyl)-; Cyclotrisiloxane, hexamethyl-; N-Methyl-1-(1,3-benzodioxol-5-yl)-2-butylamine; 3,4-Methylenedioxy-N,N-diethylbenzylamine; 2,6-Di-tert-butyl-4-methoxyphenol; 2,5-Dihydroxyacetophenone;
3',5'-Cyclic Inosine monophosphate; 2,5-Dimethoxyphenylethylamine; Benzamide, N-1H-pyrrolo[2,3-c]pyridin-5-yl-; Benzyl nitrile; 3,4-Dimethoxyphenylacetic acid; Benzene, 1-isocyano-2-methyl-; Chicoric acid; DL-3,4-Dihydroxyphenyl glycol; 3-Phenoxy-1-propanol; Benzene, (1-ethoxyethyl)-; DL-Mandelic acid; 2H-Indol-2-one, 4,7-dichloro-1,3-dihydro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-, (3R)-; 4-Ethylbenzoic acid; (-)-Norepinephrine; Urea, 1-methyl-1-phenyl-; Methanone, (4-methoxyphenyl)(1-pentyl-1H-indol-3-yl)- ; 1-Phenoxy-2-propanol; Naringenin-4'-O-β-D-glucuronide ; O-(Carbomethoxy)salicylic acid; Ethanone, 2-ethoxy-1,2-diphenyl-; Methanone, (3-methoxyphenyl)(1-pentyl-1H-indol-3-yl)- ; 4-(Aminomethyl)benzoic acid; 4'-Methoxy-α-pyrrolidinopropiophenone; Cyclopropanecarboxamide, N-benzoyloxy-; Carbamic acid, (1-phenylethyl)-, 3-methyloctyl ester; 2-Methoxy-4-vinylphenol; exo-Norborneol; Benzamide; Ethanone, 1-(2-hydroxy-5-methylphenyl)-; 3-Methyl-2-[2-nitroprop-1-en-1-yl]thiophene; Benzohydrazide, N2-acethyl-N2-phenyl-; 2-Fluorobenzyl alcohol; Ethyl mandelate; 2-Methoxy-5-methylphenol; Benzeneacetic acid, α-oxo-, ethyl ester; Pentanediamide, N,N'-di-benzoyloxy-; N-Benzyloxy-2,2-bis(trifluoromethyl)aziridine; Ethanone, 2-(formyloxy)-1-phenyl-; 2-Pyridylamidoxime; Benfluorex ; Cyclopentylmalonic acid; 4-Chlorobenzene-1,2-diamine; 1,2,4-Triazino[5,6-E][1,2,4]-triazine-3,6-dione, hexahydro-; Melibiose; Adenosine, N(6)-4-methoxybenzyl-4'-N-ethylcarbamoyl-4'-dehydroxymethyl-; 4-Methoxy-α-pyrrolidinopentiophenone; Benzene,1-methoxy-4-[di(4-morpholyl)methyl]-;
Pyrazolo[3,4-b]pyridin-6-one, 1-(1-ethylpropyl)-3-hydroxy-4-methyl-1,7-dihydro-; 2,4-Di-tert-butylphenol; Chlorpromazine; Thieno[2,3-d]pyrimidine, 6-ethyl-4-[4-(1,3,4-thiadiazol-2-yl)-1-piperazinyl]-; 1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-3-methyl-; 6,7-Dimethoxyquinolin-4-ol; Benzenemethanol, α-(1-ethenylpentyl)-α-methyl-; Cycloprop[a]indene-1-carboxylic acid, 6-benzoyl-1-formyl-1,1a,6,6a-tetrahydro-6a-phenyl-, methyl ester; O-Benzyl-L-serine ; Methane, [(1-ethynylcyclohexyl)oxy]methoxy-; Mandelamide; 2-Amino-m-cresol; 3-Hydroxy-2-methyl-3-phenyl-propionic acid; Ethiofencarb sulfoxide; Phenylethanolamine; Mandelic acid; Benzenemethanol, α-pentyl-; Benzenepropanenitrile, β-hydroxy-; Tribenuron-methyl; 1,2-Ethanediol, 1-phenyl-; 2-Trifluoromethyl-2'-methoxychalcone; Benzenemethanol, α-2-propenyl-; Methylenedioxypyrovalerone; 4-Methylcatechol; Methanone, (2-methoxyphenyl)(1-pentyl-1H-indol-3-yl)-; 2-Methyl-1-phenylbut-3-en-1-ol; 1,2-Ethanediol, 1,2-diphenyl-, (R*,R*)-(±)-; Benzeneacetamide, α-hydroxy-N-methyl-; 4-Oxo-4-(3-pyridyl)butanal; Cyprosulfamide; 2-(2-Hydroxy-5-methylphenyl)benzotriazole; Cyclopentanecarboxylic acid, 3-ethenyl-2-methylene-; Benzenemethanol, α-(2-nitropentyl)-; Folic acid; 2-Methoxy-5-methylphenol; 2-Chloro-5,5-dimethyl-1-phenyl-3-hexen-1-ol; 2-Hydroxy-7-methoxyquinoline-3-carbaldehyde; 2-Oxazolidinone, 4-methyl-5-phenyl-; 2-[(2-hydroxy-2-phenylacetyl)amino]-acetic acid, ethyl ester; 3-O-Benzyl-d-glucose; Prostaglandin A1-biotin; 4'-Methoxychalcone; 4-Hydroxy-2-methylthio-4-phenyl-1-butene; α-D-Glucopyranoside, methyl; Zectran; Fenamiphos sulfone;
Ethyl α-d-glucopyranoside; 2,2-Dimethyl-1-phenyl-1-propanol; Ethyl β-d-riboside; β-D-Glucopyranoside, methyl; Melezitose; 2,5-Monomethylene-l-rhamnitol; β-D-Glucopyranose, 4-O-β-D-galactopyranosyl-; Methyl-β-D-thiogalactoside; Methyl 6-O-[1-methylpropyl]-β-d-galactopyranoside; β-D-Glucopyranose; α-D-Galactopyranoside, methyl; α-Methyl-D-mannopyranoside; α-d-Ribopyranoside, methyl; β-D-Glucopyranose, 1,6-anhydro-; 1-Methyl-1-(4-methylpentyl)oxy-1-silacyclobutane; 1,6-Anhydro-β-d-talopyranose; 3,4-Altrosan; α-D-Glucopyranose, 4-O-β-D-galactopyranosyl-; 1,2,3,4-Cyclopentanetetrol, (1α,2β,3β,4α)-; D-Glucopyranoside, 4-O-decyl-; 4-Methylcyclohexaneacetic acid, tert.-butyldimethylsilyl ester (stereoisomer 2); cis-2-tert-Butylcyclohexanol, trimethylsilyl ether; Maltose; d-Glucohexodialdose; β-l-Arabinopyranoside, methyl; Lactose; 9,9-Dimethoxybicyclo[3.3.1]nona-2,4-dione; Desulphosinigrin; Cyclohexanebutanoic acid; Cyclopentadecanone, 2-hydroxy-; Oxacyclohexadecan-2-one; 1,3-Dicyclohexylurea; 3-Ketocarbofuran; Hydroxycerivastatin; 7-Hydroxymitragynine; 3-Thiophenecarboxamide, 2-[(aminocarbonyl)amino]-5-(4-fluorophenyl)-; (Z)-18-Octadec-9-enolide; α-Apooxytetracycline; Quizalofop ethyl; Cyclohexane, [6-cyclopentyl-3-(3-cyclopentylpropyl)hexyl]-; (3Z)-5-[(2,6-Dichlorobenzyl)sulfonyl]-3-[(3,5-dimethyl-4-{[(2R)-2-(1-pyrrolidinylmethyl)-1pyrrolidinyl]carbonyl}-1H-pyrrol-2-yl)methylene]-1,3-dihydro-2H-indol-2-one; 3-[(1,5-Dimethyl-hexylamino)-methyl]-5,8a-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-naphtho[2,3b]furan-2-one; Salubrinal; 4-Amino-2-phenylnaphtho[2,1-d][1,3]oxazol-5-ol;
Acetamide, N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1H-1,2,4-triazol-1-yl]phenyl]-2-(phenylthio)-; (+)-Pinoresinol; Ophiobolin A; N-Decanoyl-DL-homoserine lactone; 2,5-Dimethoxy-4-ethylthioamphetamine; Phthalic acid, di(2-propylpentyl) ester; 2'-Hydroxy-3',4',4-trimethoxychalcone; 1-Pyrroline, 2-phenyl-; 1H-Indene, 1-hexadecyl-2,3-dihydro-; 2-(4-Chlorophenyl)-5-chloro-benzofuran; Benzoic acid, 2-[[(2Z)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]amino]-3-hydroxy-; Skimmianine; Oxazolam; benzoic acid, 3-[bis(1-naphthalenylmethyl)amino]-; Difloxacin; 6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-2,3,9trimethyl-, (6S)-; 2-Pyrrolidinone, 5-[(1E,3R)-4,4-difluoro-3-hydroxy-4-phenyl-1-buten-1-yl]-1-[6-(2H-tetrazol-5yl)hexyl]-, (5R)-; RCS-8; Acrinathrin; Flumethiazide; Cylindrospermopsin; Dihydrorhodamine 123; Pentanoic acid, 5-[(3aR,4R,5R,6aS)-3,3-difluorohexahydro-5-hydroxy-4-[(1E,3S,4S)-3-hydroxy-4methyl-1-nonen-6-ynyl]-2H-cyclopenta[b]furan-; Val-Pro-Asp-Pro-Arg; Bixafen; Thiazopyr; Purmorphamine; Clozapine; β-Apooxytetracycline; Doxycycline; Properdistatin; (+)-Aphidicolin; 1-(2-Acetoxyethyl)-3,6-diazahomoadamantan-9-one oxime; Pinoxaden; Eleutheroside E; p-tert-Octylphenol nonaglycol ether; Cyclohexane, 1,3,5-trimethyl-2-octadecyl-.
61
100
50
75 70
42 0
40
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96 108
80
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126
120
144 140
199
159 160
180
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360
(Text File) Component at scan 360 (5.072 min) [Model = +61u, -47u] in D:\APRICOL KERNEL.D\DATA.MS
61
100
50 75
42
96
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108 126 144 159 151
55
50
73 83 96
100
199 177 195
220
352
251 265 239
113 133
89 40
60
80
100
120
140 160 180 200 220 240 Head to Tail MF=547 RMF=560
260
280
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320
340
360
89
100
OH OH O
50
55
73 83 96
113
40
60
80
100
120
O
239 151
0
O
133
140
160
177 195 180
200
220 220
O O
251 265 240
260
(mainlib) 3-(1,3-Dihydroxyisopropyl)-1,5,8,11,14,17-hexaoxacyclononadecane
O 352
280
300
320
340
360
61
100
50 89
42
96
75 85 103 79 0
40
60
126 133 144
114
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120
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162 174 185 199 160
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256 260
(Text File) Component at scan 367 (5.115 min) [Model = +95u, -47u] in D:\APRICOL KERNEL.D\DATA.MS
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89
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75 85 79
96 103
114
126
144
0 125 85 50
60
80
58
96 100
240
140
120 140 160 180 Head to Tail MF=561 RMF=651
200
260
O
72
41
115
85
125 0
220
256
96
100
50
239
72
100 40
219
115
41 58
162 174 185 199 157 172
140 157
40
60
80
100
120
140
160
(mainlib) 1R-Ethoxy-3-cis-methoxy-5-trans-methylcyclohexane
O
172 180
200
220
240
260
96
100
57
89
44
72
50
85 108 126
54 144 133 0
162 40
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180189 199 180
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226 239 220
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(Text File) Component at scan 367 (5.115 min) [Model = +95u] in D:\APRICOL KERNEL.D\DATA.MS
96
100 57
89
44 72
50
85 108
126
54 133 0 81 53 60
91
100
144
162 180189 199 192 165 175
226 239
256
109
73
126
50
100
144
97
43 40
60
80
100
120 140 160 180 Head to Tail MF=555 RMF=566
200
220
240
260
43 O O 97
50 53 60
73
40
60
OH OH
109 81
0
O
126 144
91
80
(mainlib) 6-Acetyl-β-d-mannose
100
120
140
165 175 160
180
OH
OH
192 200
220
240
260
43
100
47
105 50 61
77
89 51 85 0
20
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123133 100
120
144 151 161171 185 198 212 226 241 256
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(Text File) Component at scan 375 (5.170 min) [Model = +47u] in D:\APRICOL KERNEL.D\DATA.MS
43
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47 105 50
61
77 89
51
144 123 133 156 166 119 135 149 166
85
0 27 35 88
51 61 50
185 198 212 226 241 256 212 194
77
100 20
40
60
106 100 120 140 160 180 Head to Tail MF=640 RMF=659
80
200
220
240
260
106
100
S 77
50 51 61
OH 88
27 35 0
20
40
119 60
80
100
120
135 149 140
(mainlib) 3-Hydroxy-2-methylthio-3-phenylpropanoic acid
OH 194
166 160
180
200
O 212 220
240
260
100
43
47
105 50 61
77
89 51 85 0
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123 133 100
120
144 151 161 171
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185 198 180
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(Text File) Component at scan 375 (5.170 min) [Model = +47u] in D:\APRICOL KERNEL.D\DATA.MS
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43 47 105
50
61
77 89
51
85
123 133
0
144
156 166 176185 198
212
226
241
256
95.0487 77.0382
50
100 40
60
106.0648 100 120 140 160 180 Head to Tail MF=581 RMF=828
80
200
220
240
260
200
220
240
260
106.0648
100
HO 50
N
77.0382
O
N
95.0487 0
40
60
80
100
120
140
160
180
(nist_msms) (+)-Blebbistatin [M+H-C11H9NO2]+ HCD 19V P=106.1
77
100
106
43 50
51 60 96 86 0
20
40
60
115 126
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144 138 140
157 172 184 160
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203 214 200
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(Text File) Component at scan 380 (5.204 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
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106 43
50
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60 86
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96 115 126
115 128 143
84
71
144
157 172 184 159
203 214
234
269
91
27 39 55
50
100
77 20
40
60
105 100 120 140 160 180 Head to Tail MF=643 RMF=711
80
220
240
260
280
240
260
280
105
77
100
200
OH
50
55 27 39
0
91 71
20
40
60
N
84 80
115 128 143 100
120
(mainlib) 2-Cyclopropyl-2-nitro-1-phenyl-ethanol
140
O
O
159 160
180
200
220
77
100
106
43 50
51 60 96 86 0
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40
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115 126
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144 138
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157 172 184 160
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(Text File) Component at scan 380 (5.204 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
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106 43
50
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60 86
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63
39
96 115 126
91
144
117 131 145
157 172 184 203 214 163 174 192
234
269
86
51 50
105 29
77
100 20
40
57 60
80
100 120 140 160 180 Head to Tail MF=631 RMF=661
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240
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280
260
280
57
100
77
29
105 50 51 39 0
20
40
86
60
117 131 145
91
63 80
100
120
(mainlib) 3-Pentanone, 1-hydroxy-2-methyl-1-phenyl-
140
OH 163 174 160
180
O
192 200
220
240
77
100
105
50
51 55
144
73 87 0
96 115 129
41 20
40
60
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151 140
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172 184 180
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(Text File) Component at scan 380 (5.208 min) [Model = +107u, -60u] in D:\APRICOL KERNEL.D\DATA.MS
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100
105
50 51 55 0
73
41 18 27 39
144
87 96
115 129
151
172 184
203 214 226
256
85
63
51
50
77
100 20
40
60
100
80
106 100 120 140 160 180 Head to Tail MF=621 RMF=784
200
220
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260
220
240
260
106
77
O
50
0
51 39 18 27 20
40
(replib) Benzaldehyde
63 60
85 80
100
120
140
160
180
200
107
100
60
50
79 57 96 68 74 54
90
64
0
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114 126
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141 140
157 168 160
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(Text File) Component at scan 390 (5.277 min) [Model = +105u, -77u] in D:\APRICOL KERNEL.D\DATA.MS
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100
60
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79
57 54 0
96
68 74
90 99
64
114 126
141
157 168
184 194 207
226
244
268
95.0486 50 79.0537
100 60
107.0486 100 120 140 160 180 200 Head to Tail MF=664 RMF=889
80
240
260
280
240
260
280
107.0486
100
O
O 79.0537
O
50
S
NH
O
95.0486
0
220
60
80
100
120
140
160
180
(nist_msms) Ethiofencarb sulfone [M+NH4]+ HCD 60V P=275.1
200
220
106
100
50
43
51 74
61 0
55 40
50
60
70
79 80
86 90
126
95
165
177 186 195 203
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(Text File) Component at scan 448 (5.672 min) [Model = +43u] in D:\APRICOL KERNEL.D\DATA.MS
106
100
50 43 51 55
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74 79
61
86
126
95
165
177 186 195 203
51.02 65.04 77.04
50
100 40
50
60
70
80
106.06 90 100 110 120 130 140 150 160 170 180 190 200 210 220 Head to Tail MF=679 RMF=822
106.06
100
N 50 77.04
0
51.02 65.04 40
50
60
70
80
90
100 110 120 130 140 150 160 170 180 190 200 210 220
(nist_msms) N,N-Dimethylaniline [M+H]+ QTOF 33V P=122.1
106
100
50 51
78
40 63 0
74 82 87 95
20
30
40
50
60
70
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90
131
149
163
185 193
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(Text File) Component at scan 461 (5.763 min) [Model = +40u] in D:\APRICOL KERNEL.D\DATA.MS
106
100
50 40
51
78 63
0 27
37 42
51
74
82 87 95
131
149
163
185 193
64 78
50
100 20
30
40
50
60
105 70 80 90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=766 RMF=807
105
100
50
N NH 27
0
20
30
37 42 40
51 50
78 64 60
70
80
(mainlib) (1H)Pyrrole-2-carbonitrile, 5-methyl-
90
100 110 120 130 140 150 160 170 180 190 200
106
100
50 51
78
40 63 0
74 82 87 95
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(Text File) Component at scan 461 (5.763 min) [Model = +40u] in D:\APRICOL KERNEL.D\DATA.MS
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78 63
0 28
74
82 87 95
131
149
163
185 193
64
39 51
78
50
100 20
30
40
50
60
105 70 80 90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=738 RMF=770
105
100
N 50
28 0
20
30
39 40
NH
78
51 64 50
60
70
80
(mainlib) 3-Pyridinecarbonitrile, 1,4-dihydro-
90
100 110 120 130 140 150 160 170 180 190 200
51
100
77
106 50
74 63 0
69
43 10
20
30
40
50
60
80
70
80
86
91
126
139
155
169 179
194
90 100 110 120 130 140 150 160 170 180 190 200
(Text File) Component at scan 475 (5.859 min) [Model = +40u, -105u] in D:\APRICOL KERNEL.D\DATA.MS
51
100
77
106 50
63 43
0
1520
28
39
51
74 69
80 86 91
126
139
155
169 179
194
91
63 77
50
100 10
20
30
40
50
60
106 70 80 90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=636 RMF=672
106
100
NH2
50
0
1520 10
20
28 30
77
39
51
40
50
(replib) Benzenamine, 3-methyl-
63 60
91 70
80
90 100 110 120 130 140 150 160 170 180 190 200
51
100
77
106 50
74 63 0
69
43 20
30
40
50
60
80
70
80
86
91
90
119 126
141
155
169 179
194
100 110 120 130 140 150 160 170 180 190 200
(Text File) Component at scan 475 (5.859 min) [Model = +40u, -105u] in D:\APRICOL KERNEL.D\DATA.MS
51
100
77
106 50
63 0
43 20
27
39
51
74 69
80 86 91
119126
141
155
169 179
194
89
63 77
50
100 20
30
40
50
60
106 70 80 90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=634 RMF=664
106
100
50
0
20 20
27 30
39
51
40
50
(replib) p-Aminotoluene
NH2
77 63 60
89 70
80
90
100 110 120 130 140 150 160 170 180 190 200
98
100
55 50 42
69
0
174 182 40
50
60
70
80
90
100
110
120
130
140
150
160
170
180
190
(Text File) Component at scan 480 (5.894 min) [Model = +98u] in D:\APRICOL KERNEL.D\DATA.MS
98
100
55 50
42 69 174 182
0
69 50 42
55
100 40
50
60
70
80
98 90 100 110 120 130 140 Head to Tail MF=928 RMF=972
150
160
170
180
190
170
180
190
98
100
O 55
42
OH
50 69
0
40
50
60
70
80
90
(mainlib) 2-Cyclopenten-1-one, 2-hydroxy-
100
110
120
130
140
150
160
133
100
151 50
68
43 0
30
40
50
60
70
80
89
95 101
90
100
117 110
126
120
158
130
140
150
160
181 170
180
190
(Text File) Component at scan 494 (5.992 min) [Model = +133u] in D:\APRICOL KERNEL.D\DATA.MS
133
100
151 50
68
43 31
68
55
42
117 126
89 95 101
0 81
91
105
158
181
121
73
50 151 100 30
40
50
60
70
133 80 90 100 110 120 130 140 Head to Tail MF=764 RMF=780
150
160
170
190
133
100
N
151 50
OH
O
31 0
180
30
42 40
55 50
68 60
73
70
(mainlib) Oxime-, methoxy-phenyl-_
81
91
80
90
105 100
110
121 120
130
140
150
160
170
180
190
133
100
151 50
68
43 0
89
47 40
50
60
70
80
90
117
95 101 100
110
120
126
181
130
140
150
160
170
180
190
(Text File) Component at scan 494 (5.992 min) [Model = +133u] in D:\APRICOL KERNEL.D\DATA.MS
133
100
151 50
43 0
68
47
117 126
89 95 101 79.2
89.2
181 179.1
161.1
117.1 123.1
50 133.1
100 40
50
60
70
80
90 100 110 120 130 140 Head to Tail MF=690 RMF=732
151.0 150 160
170
180
190
151.0
100 HO
O
O
133.1
50 123.1
HO 0
40
50
60
70
79.2
89.2
80
90
117.1 100
(nist_msms) Esculetin [M+H]+ IT 35% P=179
110
120
161.1 130
140
150
160
179.1 170
180
190
77
100
53
110
43 50
57 47
81
60 0
10
20
30
40
50
60
86 70
80
95
122
143
155 165
193
90 100 110 120 130 140 150 160 170 180 190 200
(Text File) Component at scan 509 (6.097 min) [Model = +110u, -106u] in D:\APRICOL KERNEL.D\DATA.MS
77
100
53
43
110
57
50 47
81
60 0
61 69
15
86 95 95
122
143
155 165
193
81
39 27 50 53 100 10
20
30
40
50
60
110 70 80 90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=570 RMF=661
110
100
O 53 50
O 27 39
0
81
15 10
95
61 69 20
30
40
50
60
70
(replib) 2-Furancarboxaldehyde, 5-methyl-
80
90 100 110 120 130 140 150 160 170 180 190 200
101
100
55
43 73
144
50
64 0
20
40
83
60
80
123 100
120
168 140
160
281 180
200
220
240
260
280
(Text File) Component at scan 513 (6.125 min) [Model = +101u] in D:\APRICOL KERNEL.D\DATA.MS
101
100 55 43
73
144
50
64
0
83 87
123 128
168
281
27 50
144 55
100
73
43 20
40
60
80
240
260
280
260
280
73 55
HO
O
144
50
O
27 0
220
101
43
100
101 100 120 140 160 180 200 Head to Tail MF=834 RMF=887
87 20
40
60
80
OH
128 100
120
140
(mainlib) 2,4-Dihydroxy-2,5-dimethyl-3(2H)-furan-3-one
160
180
200
220
240
103
100
50
76
0
64 20
30
40
50
60
124 70
80
90
144
157 167
178
100 110 120 130 140 150 160 170 180 190
(Text File) Component at scan 514 (6.131 min) [Model = +103u, -101u] in D:\APRICOL KERNEL.D\DATA.MS
103
100
50 76 0
26
39
50
64 63
124
144
157 167
178
76 50
100 20
30
40
50
60
103 70 80 90 100 110 120 130 140 150 160 170 180 190 Head to Tail MF=836 RMF=857
103
100
N
50 76
0
26 20
39
30
(replib) Benzonitrile
40
50 50
56 63 60
70
80
90
100 110 120 130 140 150 160 170 180 190
77
100
108
50
91
51 61 46 0
20
40
83 60
80
133 100
120
140
178 160
180
200
220
240
260
280
300
320
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320
300
320
(Text File) Component at scan 542 (6.321 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
77
100
108 50 91
51 61 83
0 17
28 39
51
133 135
65
178 155
91
50 44 79 100 20
40
60
80
108 100 120 140 160 180 200 Head to Tail MF=654 RMF=670
220
240
260
108
100 79
NH
H2N
NH
44 50
O O NH 17
0
280
20
28 39 40
51
91
OH
65 60
135 80
100
O
120
140
(mainlib) L-Arginine, N2-[(phenylmethoxy)carbonyl]-
155 160
180
200
220
240
260
280
79
100
108
77
50
43
51 91 57 64 69
47 0
20
30
40
50
60
74 82
70
80
89 90
121 100
110
120
132 130
153 140
150
160
170
160
170
(Text File) Component at scan 565 (6.479 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
79
100
108
77
50 43 0
27
41
51
91
57 64 69 74 74 65 51
121
82 94 91
121
77
50
100 20
30
40
50
153
135
150
107
79 70 80 90 100 110 120 Head to Tail MF=758 RMF=787
60
132
130
140
150
79
100
O
50
0
107
77
27 20
30
(mainlib) α-Thujenal
41
51
40
50
65 60
91 94
74 70
80
90
115 121 100
110
120
135 130
140
150 150
160
170
80
100
105
51
43 50
60
74
123
56 65 84
112
96 0
40
60
80
146 159
100
120
140
160
180
200
220
240
260
(Text File) Component at scan 570 (6.514 min) [Model = +80u] in D:\APRICOL KERNEL.D\DATA.MS
80
100
105
51 50
43 60 74 56 65
0
51.0227
123 84
96
112
77.0382
146 159 138.1276
50
100 40
60
80
105.0333 100 120 140 160 180 Head to Tail MF=450 RMF=705
200
220
240
260
240
260
105.0333
100
N
NH 50
O N
0
51.0227 40
60
77.0382 80
O
138.1276 100
120
140
160
180
200
220
(nist_msms) 2-Propenamide, N-[4-(1-benzoyl-4-piperidinyl)butyl]-3-(3-pyridinyl)-, (2E)- [M+H-C8H5NO]+ HCD 39V P=261.2
80
100
105
51
43 50 53
45
60
74
123
65
56 49
84 96
0
30
40
50
60
70
80
90
126
112
146
100
110
120
130
140
159 167
150
160
170
180
(Text File) Component at scan 570 (6.514 min) [Model = +80u] in D:\APRICOL KERNEL.D\DATA.MS
80
100
105
51 43
50
53 60
45 49
74
123
65
56
0
84
67 43
126
112
96 95
53
146
159 167
138 105
59
50
80
100 30
40
50
60
70
100
123 80 90 100 110 120 130 Head to Tail MF=448 RMF=538
140
150
160
170
180
123
80
OH N 50
59 43
0
105
53
30
40
50
60
70
(mainlib) 2-(2-Pyrazinyl)-2-propanol
138
95
67 80
90
100
110
120
130
140
N 150
160
170
180
77
100
108
50 51 43 91 61
74 120
85 0
20
30
40
50
60
70
80
135 144
158
193
207
90 100 110 120 130 140 150 160 170 180 190 200 210 220
(Text File) Component at scan 572 (6.527 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
77
100
50 43
51 61
0
27
108
91
74
120
135 144
158
193
207
65
39
91
51 50
108
100 20
30
40
50
60
79 70 80
90 100 110 120 130 140 150 160 170 180 190 200 210 220 Head to Tail MF=742 RMF=800
79
100
108 HO
50 51 0
27 20
30
39 40
91 65
50
(mainlib) Benzyl alcohol
60
70
80
90 100 110 120 130 140 150 160 170 180 190 200 210 220
77
100
108
50 51 43
61 120 0
30
60
90
120
207
144 150
180
210
240
270
300
330
360
390
420
450
420
450
420
450
(Text File) Component at scan 572 (6.527 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
77
100
50
108
51 61
120 144
0
141
65 28 50
51
207 182
248
91
44
100
79 60 90
30
79
100
108 120
150 180 210 240 270 300 Head to Tail MF=734 RMF=764
O
44 28
30
60
390
NH
O NH
OH HN
O O
65 0
NH
91
51
360
108 O
50
330
141 90
120
(mainlib) N-α,N-ω-Di-cbz-L-arginine
150
248
182 180
210
240
270
300
330
360
390
47
100
69
107
79 50
41 57
85 100 130 0
20
40
60
80
100
120
209
142
140
160
180
200
281 220
240
260
280
(Text File) Component at scan 577 (6.565 min) [Model = +69u, -79u] in D:\APRICOL KERNEL.D\DATA.MS
47
100
69 107
79 41
50
57 85
100
130 142 141 157 128
0 51
29
91
69
41
209
281 221
175
114 79
46
50
100 20
40
60
107 100 120 140 160 180 200 Head to Tail MF=463 RMF=506
80
240
260
280
107
100
50
46
79
41 29 0
220
20
40
60
OH
114
69
91
51 80
128 100
120
141 140
157 160
(mainlib) Benzenemethanol, α-(2-nitrocyclopentyl)-, [1α(R*),2α]-
175 180
N O
O
221 200
220
240
260
280
79
100
107
50
43
51 91
74 60
122
64 0
10 20 30
40 50
60 70
145
165
207
80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
(Text File) Component at scan 581 (6.592 min) [Model = +79u] in D:\APRICOL KERNEL.D\DATA.MS
79
100
107 50 43 51 60 0
18
63
29 39
91
74
122 74
115 126
89
142 139 152
165 165
207 179
51 50
107 100 10 20 30
40 50
79 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 Head to Tail MF=781 RMF=846
79
100
107
OH OH
50 51
0
18
29 39
10 20 30
40 50
63
74
60 70
89
115 126
139
152
165
179
80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
(replib) 1,2-Ethanediol, 1,2-diphenyl-, (R*,R*)-(±)-
79
100
107
50
43
51 91
74 60
122
64 0
20
30
40
50
60
70
80
130
145 157 165
207
90 100 110 120 130 140 150 160 170 180 190 200 210 220
(Text File) Component at scan 581 (6.592 min) [Model = +79u] in D:\APRICOL KERNEL.D\DATA.MS
79
100
107 50 43 51 0
27
41
51
91
74
60
122 130 142 121
65
135
157 165 150
207
91 107
50
100 20
30
40
50
60
79 70 80
90 100 110 120 130 140 150 160 170 180 190 200 210 220 Head to Tail MF=763 RMF=802
79
100
O
50
0
107
27 20
30
41
51
40
50
(mainlib) α-Thujenal
91
65 60
70
121 80
135
150
90 100 110 120 130 140 150 160 170 180 190 200 210 220
91
100
50
65
0
41 20
40
120
71 60
128 80
100
120
145 156 169 140
160
281 180
200
220
240
260
280
(Text File) Component at scan 628 (6.914 min) [Model = +91u] in D:\APRICOL KERNEL.D\DATA.MS
91
100
50 65 41
0
29
120
71 74
39 51
128
145 156 169
281
103
65
120
50
100
91 20
40
60
80
100 120 140 160 180 200 Head to Tail MF=887 RMF=906
220
240
260
280
240
260
280
91
100
O
50 120
65 0
29 20
39 51 40
74 60
(replib) Benzeneacetaldehyde
80
102 100
120
140
160
180
200
220
47
100
69
41
75
50
58
44
126 100 0
40
50
60
70
80
90
100
112 110
123 130 120
130
171 140
150
160
170
180
(Text File) Component at scan 643 (7.021 min) [Model = +75u] in D:\APRICOL KERNEL.D\DATA.MS
47
100
69
41
75
50 58
44
100
0
56.0491
83.0600
126
112
135
171
97.0757 126.1023
50
100 40
50
69.0443 60 70
80
90 100 110 120 130 Head to Tail MF=553 RMF=725
140
150
160
170
180
170
180
69.0443
100
N
N
50 126.1023 N 0
83.0600
56.0491 40
50
60
70
80
97.0757
90
100
110
120
130
140
150
160
(nist_msms) 1,3,4,6,7,8-Hexahydro-1-methyl-2H-pyrimido[1,2-a]pyrimidine [M+H-C2H4]+ HCD 22V P=126.1
47
100
69
41
75
50
58 126 100 0
20
30
40
50
60
70
80
90
112
100
110
130 120
130
171 140
150
160
170
180
(Text File) Component at scan 643 (7.021 min) [Model = +75u] in D:\APRICOL KERNEL.D\DATA.MS
47
100
69
41
75
50 58 100
0 89 29
61
126
112
135 131
111
98
171 157 172
41 50 69 100 20
30
40
50
60
126 70 80 90 100 110 120 130 Head to Tail MF=519 RMF=606
150
160
170
180
126
100 69
N
S
OH
N
50 41
20
30
OH
61
29 0
140
40
50
60
70
80
(mainlib) 4,6-pyrimidinediol, 2-[(methylthio)methyl]-
89
98
90
100
172
111 110
157
131 120
130
140
150
160
170
180
43
100
50
101
55 77
47
91
69
0
144 122 131
20
40
60
80
100
120
152
140
207
160
180
200
220
240
260
280
(Text File) Component at scan 648 (7.054 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
43
100
101
50 47
55 69
77
91 122
0 29
51
61 67
50
144 152 149
91
117
144
207 206
172
223
235 248 266
163 190
77 105
100
43 40
20
60
80
100 120 140 160 180 Head to Tail MF=500 RMF=503
200
240
260
280
43
100
O
105
O S
O
77
50 51
29 0
220
20
40
67 61 60
190 117
91 80
144
163
149 100
120
140
172 160
(mainlib) Thioacetic acid, S-[2-(2-phenyl[1,3]dioxan-4-yl)ethyl] ester
180
206 200
223 220
266 235 248 240
260
280
43
100
55
101
50
77
68 0
81 91
122 144
128 20
40
60
80
100
120
193
159
140
160
180
200
220
240
(Text File) Component at scan 649 (7.058 min) [Model = +101u, -73u] in D:\APRICOL KERNEL.D\DATA.MS
43
100
55 101
50
68
77 81 91
122
0 27
59
73 79
144
123 133
91
159
151
165
193 182 191
209
225
240
50 43
100 20
40
60
80
101 100 120 140 160 Head to Tail MF=508 RMF=537
180
200
220
240
101
100
43 50
O 27
0
20
40
59
7379
60
80
91
123 133 100
120
140
151
165 160
O
O
O 209
182 191 180
200
(mainlib) 1,3-Dioxolane, 2,2-dimethyl-4-(2-carbomethoxy-5-methylene-1-cyclopentyl)-,
225 220
240 240
100
101
43
73
144 55
50
60
77
50
106
0
126
95
69
151
133 10
20
30
40
50
60
70
80
169 179
194
90 100 110 120 130 140 150 160 170 180 190 200
(Text File) Component at scan 651 (7.074 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
101
43
100
73 144
55
50
60
50 0
19
77
106
85
58
29
95
69
126 115
138
151
169 179
194
126
55 72
50
101 144
100 10
20
30
43 40 50
60
70 80 90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=597 RMF=680
43
100
144
O
101 HO 50
OH
72 55
0
29
15 10
20
30
58 40
50
60
115
85 70
80
126
O
90 100 110 120 130 140 150 160 170 180 190 200
(replib) 4H-Pyran-4-one, 2,3-dihydro-3,5-dihydroxy-6-methyl-
77
100
43 105
50 60
122 69 98
65
152 0
177 40
60
80
100
120
140
160
281
209
180
200
220
240
260
280
300
320
340
(Text File) Component at scan 683 (7.294 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
77
100 43
105
50 60
122
69
98 152
0 81
190 202
325
221
122
51 50
135 149 165
98
281
209
177
77
100 40
60
80
105 100 120
140 160 180 200 220 240 Head to Tail MF=549 RMF=579
260
280
300
320
300
320
340
105
100
O 77
50 51
81 0
40
60
80
O
O
O
122 98 100
135 147 165 120
O
140
160
(mainlib) β-1,5-Dibenzoyl-2-deoxy-ribofuranose
190 202 180
200
HO 221 220
325 240
260
280
340
77
100
43 105
50 60
122 69 91 98
65
152
128 0
40
60
80
100
120
177 140
160
180
281
209 200
220
240
260
280
(Text File) Component at scan 683 (7.294 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
77
100 43
105
50 60
122
69
91 98 152
128 0 67
41 51
82
97
123
135 148
281
209 177 165 177 189 204
77
50
100 40
60
80
105 100 120 140 160 180 200 Head to Tail MF=539 RMF=576
220
240
260
280
240
260
280
105
100
O
50 41 51 0
O
77
40
67 60
82 80
(replib) E-2-Hexenyl benzoate
97 100
123 120
135 148 140
165 177 189 204 160
180
200
220
100
43
77
50
62
108 126 141
0
60
90
120
150
281
194 180
210
240
270
446 300
330
360
390
420
450
(Text File) Component at scan 692 (7.357 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
100
43
77
50 62
108 126
0
154 176
83 60 51
281
194
204 229 247 266
446 308
122
50 77 100
43
105 90 120
60
100
150
180 210 240 270 300 Head to Tail MF=493 RMF=517
330
390
420
450
420
450
105
43
OH OOH OH OH O N
77 50
122
51 60
O 83
0
360
60
90
154 176 120
150
180
(mainlib) Glucosamine, N-acetyl-N-benzoyl-
204 229 247 266 210
240
270
308 300
330
360
390
100
43
77
50
62
108 126 141
0
60
90
120
281
194
150
180
210
240
270
446 300
330
360
390
420
450
(Text File) Component at scan 692 (7.357 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
100
43
77
50 62
108 126
0 86
114 133
161
281
194 205
446
266 283
151
50
73 57
100
43 60
100
90
120
150
180 210 240 270 300 Head to Tail MF=470 RMF=482
330
360
420
450
420
450
43 O
57
N
HN 73
50
H2N N HO
151 86
0
390
60
(replib) Guanosine
90
114 133 120
O
OH OH
161 150
N
266 283
205 180
210
240
270
300
330
360
390
94
100
43 55 50
112 65 83
70 51
105 60
0
10
20
30
40
126
75
46
142
50
60
70
80
158
195
90 100 110 120 130 140 150 160 170 180 190 200
(Text File) Component at scan 740 (7.690 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
94
100 43
55
50
112
65 83
70 46 0
51 60
105
75
15
126
142
158
195
97 27 43
50
70 55
100 10
20
30
40
50
60
83
112 70 80 90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=553 RMF=651
112
100
O O
55
50
70
43
83
27 0
97
15 10
20
30
40
50
(replib) 1,2-Cyclohexanedione
60
70
80
90 100 110 120 130 140 150 160 170 180 190 200
94
100
50 69
41
66
85
72 0
20
30
40
50
97
77
51
60
70
80
109
124 133 144
207
90 100 110 120 130 140 150 160 170 180 190 200 210 220
(Text File) Component at scan 750 (7.758 min) [Model = +94u] in D:\APRICOL KERNEL.D\DATA.MS
94
100
50
69
41
66 77
51
85
97
0 53
27
109 107 115
77
124
133 144 147 132
207 162
65 69
50 41 100 20
30
40
50
60
70
94 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 Head to Tail MF=623 RMF=771
94
100
O
41 50
69 27
0
20
30
53 40
50
65 77 60
70
80
107115
132
147
162
90 100 110 120 130 140 150 160 170 180 190 200 210 220
(replib) Benzene, [(3-methyl-2-butenyl)oxy]-
94
100
50 69
41
66
85
72 0
10 20 30
40 50
97
77
51
60 70
109
124 133 144
207
80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
(Text File) Component at scan 750 (7.758 min) [Model = +94u] in D:\APRICOL KERNEL.D\DATA.MS
94
100
50
69
41
66 77
51 0
15
26
109
124
133 144
207
65
100 10 20 30
97
77
51
39
50
85
40 50
94 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 Head to Tail MF=606 RMF=790
94
100
N N 50
0
39
15
26
10 20 30
65 51
40 50
(mainlib) 3-Methylpyridazine
77 60 70
80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
69
100
50
60
112 97
182 0
40
80
120
160
200
240
280
320
360
400
440
480
520
(Text File) Component at scan 753 (7.773 min) [Model = +69u, -94u] in D:\APRICOL KERNEL.D\DATA.MS
69
100
50 60
112 182
0
50 69.0332 100 40
112.0504 80 120
160
200 240 280 320 360 Head to Tail MF=495 RMF=798
440
480
520
400
440
480
520
112.0504
100
NH2 N O N HO O HO HO O OOPO PO OH HOPHO O
69.0332 50
0
400
40
80
120
160
200
240
280
320
(nist_msms) Cytidine 5'-triphosphate [M+Na]+ HCD 96V P=506
360
55
100
112 84
50
77
45 0
20
30
40
91
63 50
60
70
80
90
97 105
126
143
159
193
100 110 120 130 140 150 160 170 180 190 200
(Text File) Component at scan 788 (8.019 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
55
100
112
84 50
45
77
63
0
91 97 105
126
143
159
193
66
42 39 50
84
28 55
100 20
30
40
50
60
112 70 80 90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=809 RMF=934
112
100
55 28
O
84
O
O
50 39 42 0
20
30
40
66 50
60
(mainlib) 2H-Pyran-2,6(3H)-dione
70
80
90
100 110 120 130 140 150 160 170 180 190 200
100
43 56 105
50
79
91
122
65
133
61
144
281 158
0
40
60
80
100
120
140
160
180
200
220
240
260
280
(Text File) Component at scan 795 (8.067 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
100
43 56 105
50
65
79
91
122 133 144
61 0
130.0650
107.0489 56.0492 40 60
80
100
120 140 160 180 200 Head to Tail MF=449 RMF=548
220
240
260
280
56.0492
100
107.0489
O
91.0539 77.0383
50
S N N S 130.0650
0
159.0683
77.0383 91.0539
50
100
281
158
40
60
80
100
120
OH
159.0683
140
(nist_msms) Gliotoxin [M+H-S2]+ HCD 68V P=263.1
160
180
H
200
OH
O 220
240
260
280
100
43
58
50
77 105 122 51
0
40
98
60
80
100
128
120
281 140
160
180
200
220
240
260
280
300
320
340
(Text File) Component at scan 815 (8.209 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
100
43
58
50
77 105 122
51
98
0
69 83
122
43 58
50
60
281
139
166 178 192 206 223
286
259
313
77
100 40
128
80
105 100 120
140 160 180 200 220 Head to Tail MF=470 RMF=484
240
260
280
300
340
105
100
F
O
FF
F
F 50
58
NH
77
43 0
320
122
69 83 40
60
80
100
120
139 140
166 178 192 206 223 160
180
200
220
259 240
(mainlib) N-[2,2,2-Trifluoro-1-(isopropylamino)-1-(trifluoromethyl)ethyl]benzamide
260
F NH 313
286 280
300
320
340
43
100
57
50
107 79 69 61 0
30
40
50
60
72 70
83 80
122
91 94
126 116
90
133 142
194
100 110 120 130 140 150 160 170 180 190 200 210
(Text File) Component at scan 874 (8.615 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
43
100
57 50
61 0
69
79 91 97 83
107
33 67
109 79
122 126 116 133 142 121
137
194 149
167
180
93
50
41 100 30
40
57 50 60
70
80
90 100 110 120 130 140 150 160 170 180 190 200 210 Head to Tail MF=530 RMF=581
57
100 41
OH OH
50 79
93 109
67 0
33 30
40
50
60
70
80
90
121
137
149
167
180
100 110 120 130 140 150 160 170 180 190 200 210
(mainlib) (3-tert-Butyl-5-hydroxymethyl-cyclohex-2-enyl)-methanol
43
100
57
50
107 79 69 61 0
30
40
50
60
72 70
83 80
122
91 94
126 116
90
133 142
194
100 110 120 130 140 150 160 170 180 190 200
(Text File) Component at scan 874 (8.615 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
43
100
57 50
61
69
79 91 97 83
107
0
122 126 116 133 142
194 186
67
122
53
50
93
107
79 100 30
41 40
50
60
70
80
90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=513 RMF=548
41
100
79 93
50
122
67 0
107
53
30
40
50
60
70
S O
80
90
O
186
100 110 120 130 140 150 160 170 180 190 200
(mainlib) 3,4-Dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide
68
100
50
57 44
77 51
0
40
84
74
50
60
70
80
90
100
110
120
(Text File) Component at scan 896 (8.764 min) [Model = +68u] in D:\APRICOL KERNEL.D\DATA.MS
68
100
50 44
57 51
74
77
84
0
96.0187
114.0293
84.0313 50
100 40
50
60
68.0365 70 80 90 Head to Tail MF=733 RMF=883
100
110
120
68.0365
100
OH O N
50 84.0313 0
O96.0187
40
50
60
70
80
(nist_msms) Misonidazole [M+H-C4H8O2]+ HCD 26V P=114
90
100
N N+
O 114.0293
110
120
57
100
43 45
50 55
105 112 69
0
20
30
40
84
72
50 53
66
50
60
101 90 95
70
80
90
144
132 100
110
120
130
140
150
(Text File) Component at scan 1049 (9.819 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
57
100 43 45 50
55 50
66
0 31
27
50
84
72
69 73
55
39
105 112
69 90 95
101
132
144
87
58
29
100
45 20
30
40
50
60 70 80 90 100 Head to Tail MF=596 RMF=765
110
120
130
140
150
130
140
150
45
100
O 29 50
31 0
20
HO
58
27
30
O
39 40
55 50
87
69 73 60
(mainlib) 3-Methyloxirane-2-carboxylic acid
70
80
90
100
110
120
112
100 57
43
50
55
69 83
144
101 0
10
20
30
40
50
60
70
80
90
100
110
120
130
140
150
(Text File) Component at scan 1053 (9.848 min) [Model = +112u] in D:\APRICOL KERNEL.D\DATA.MS
112
100
57
43
50
55
69
83 144
101 0
15
44
52
97
28
84
70
50 57 42
55
100 10
20
30
40
50
60 70 80 90 100 Head to Tail MF=663 RMF=703
112 110 120
130
140
150
140
150
112
100
55
42
N 57
50 70
28 0
44
15 10
20
30
(replib) Triethylenediamine
40
84
N 97
52 50
60
70
80
90
100
110
120
130
108
100
50
77
0
65
51
43
56 60
47 40
50
60
74 68 72
84 87
70
80
92
95
90
120 100
110
120
129 130
138 143 140
150
(Text File) Component at scan 1098 (10.159 min) [Model = +108u, -79u] in D:\APRICOL KERNEL.D\DATA.MS
108
100
50 77 43 0
47
51
65 68 56 60 65.0400
74
84 87 92 95
120
129
138 143
81.0349 91.0192
50
100 40
50
60
70
108.0457 80 90 100 110 Head to Tail MF=726 RMF=944
120
130
140
108.0457
100
OH
OH
H2N
O
50
0
150
65.0400 40
50
60
70
81.0349 91.0192 80
90
100
(nist_msms) 3-Aminosalicylic acid [M-H-CO2]- HCD 20V P=108
110
120
130
140
150
108
100
50
77
0
47 40
65
51
43
50
74
60
68 72
60
70
87 80
92
90
120
97 100
110
120
129
138
130
140
150
160
170
180
(Text File) Component at scan 1098 (10.159 min) [Model = +108u, -79u] in D:\APRICOL KERNEL.D\DATA.MS
108
100
50 77 43 0
47
51 51
60 58
65
74
65
77
87 92 97 85 90 94 98
120 129 138 121 127 133
165
50
100 40
50
60
70
108 80 90 100 110 120 130 Head to Tail MF=716 RMF=722
140
150
160
170
180
108
100
HN O
50
0
51 40
50
58 60
65 69 73 70
77 80
85 90 94 98 90
100
(replib) Carbamic acid, methyl-, 3-methylphenyl ester
165
121 127 133 110
120
130
O
140
150
160
170
180
109
100
50
122
45 73
51 0
40
50
83 60
70
80
92 97 90
100
117 110
128
120
130
138 140
194
150 150
160
170
180
190
200
(Text File) Component at scan 1102 (10.186 min) [Model = +109u, -108u] in D:\APRICOL KERNEL.D\DATA.MS
109
100
50 45
73
51
122 83
92 97
117
0
128
138
194
150
122.1 50
100 40
50
60
70
80
109.0 90 100 110 120 130 140 Head to Tail MF=708 RMF=816
150
160
170
180
190
200
160
170
180
190
200
109.0
100
O
O
50 122.1 0
40
50
60
70
80
90
100
110
120
130
(nist_msms) Carvacryl acetate [M+H]+=>151.0 IT 35% P=151
140
150
69
100
50 41
98
0
104
48 20
30
40
50
60
70
80
90
100
115 110
120
(Text File) Component at scan 1111 (10.248 min) [Model = +69u] in D:\APRICOL KERNEL.D\DATA.MS
69
100
50
41 98 104
48
0
44 27
115
83
50 53
98 50 39 41 100 20
30
69 50 60 70 80 Head to Tail MF=840 RMF=892
40
90
100
110
120
110
120
69
100 41 39 50
O 27 0
44 20
30
40
(replib) 4-Methyl-5H-furan-2-one
50 53 50
98
O 83
60
70
80
90
100
69
100
50 41
98
0
104
48 20
30
40
50
60
70
80
90
100
115 110
120
(Text File) Component at scan 1111 (10.248 min) [Model = +69u] in D:\APRICOL KERNEL.D\DATA.MS
69
100
50
41 98 104
48
0 29
115
57 98
39 41
50
100 20
30
40
69 50 60 70 80 Head to Tail MF=824 RMF=948
90
100
110
120
110
120
69
100
O 50
41 29
0
20
30
39
98 57
40
(replib) 1-Propanone, 1-cyclopropyl-
50
60
70
80
90
100
69
100
79
50
41
51
98
77 65
54 0
40
50
60
115
103 70
80
90
100
110
144 120
130
140
150
160
170
(Text File) Component at scan 1111 (10.248 min) [Model = +69u, -108u] in D:\APRICOL KERNEL.D\DATA.MS
69
100
79 50
41 51 54
0
98
77 65
115
103
144
97.0392 81.0442
51.0226 50
100 40
50
69.0443 60 70
80 90 100 110 120 Head to Tail MF=612 RMF=735
130
140
150
160
170
69.0443
100
NH2 O
50 51.0226 0
N N
NH
O
O
O
81.0442
97.0392 40
50
60
70
80
90
100
110
120
130
140
(nist_msms) 5-Nitro-2-furaldehyde semicarbazone [M+H-CHON]+ HCD 49V P=156
150
160
170
69
100
79
50
41
51
98
77 54 0
40
50
62
65
60
115
103 70
80
90
100
110
144 120
130
140
150
(Text File) Component at scan 1111 (10.248 min) [Model = +69u, -108u] in D:\APRICOL KERNEL.D\DATA.MS
69
100
79 50
41 51 54
0
98
77 62 65
115
103
144 125.0234
97.0281 69.0331
50
100 40
51.0226 50
60
70
51.0226
100
79.0175 80 90 100 110 Head to Tail MF=567 RMF=684
120
130
140
150
79.0175 OH O
50 HO
O
69.0331 0
97.0281 40
50
60
70
80
90
100
125.0234 110
120
(nist_msms) 5-Hydroxymethyl-2-furancarboxylic acid [M+H-H2O]+ HCD 27V P=125
130
140
150
105
100
77
50
41 44
51 57 69
54 0
40
50
108
75 79
60
70
81 80
91 90
150
122 115
97 100
110
128 135
120
130
140
150
160
170
180
(Text File) Component at scan 1171 (10.660 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
105
100
77
50 41
51 57
0 41
45
57
69 63 69
108 91 97 89
115
122
98
150
128 135 134
148
166
65 79
51
50
75 79 81
123
77
100 40
50
60
70
105 91 80 90 100 110 120 130 Head to Tail MF=660 RMF=678
150
160
170
180
91
100
105 77
50
51 41
0
140
40
50
OH
123
79 57
45
O
65 63 69
60
70
89 80
(replib) 1-Propanol, 3-(phenylmethoxy)-
90
98 100
110
120
130
166
148
134 140
150
160
170
180
105
100
50 77 122 150
51
0
65 20
30
40
50
60
88 94 70
80
90
135
111 100
110
120
130
140
150
160
(Text File) Component at scan 1194 (10.820 min) [Model = +105u] in D:\APRICOL KERNEL.D\DATA.MS
105
100
50
77 122 150
51 0 27
57
39 45
65 65
88 94 91
135 135
111
51
150
122
50
77
100 20
30
40
50
105 60 70 80 90 100 110 Head to Tail MF=924 RMF=929
120
130
140
150
160
105
100
O 77
50
O 122
51 27 0
20
30
39 45 40
57 50
(replib) Benzoic acid, ethyl ester
60
65
91 70
80
90
135
99 100
150
110
120
130
140
150
160
105
100
50
51 45 0
20
30
40
122
79 58 54 50
76
60
70
84
80
91 90
138
112
150
194
100 110 120 130 140 150 160 170 180 190 200
(Text File) Component at scan 1198 (10.848 min) [Model = +122u, -77u] in D:\APRICOL KERNEL.D\DATA.MS
105
100
50 51 45 0
27
79
58
45 51
57
65
122 84 91 89 94
138
112 111
134
150 150
161
176
194 194
72 77
50
100 20
30
40
50
122
105 70 80 90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=652 RMF=681
60
105
100
O
OH O
50
122
77 72
0
45 51
27 20
30
40
50
57 60
89 94
65 70
80
(mainlib) Benzoic acid, 3-hydroxy-butyl ester
90
111
134141
150
161
176
194
100 110 120 130 140 150 160 170 180 190 200
105
100
77 50
122
43 57 0
30
91
60
138
90
120
194
150
180
210
240
270
300
330
(Text File) Component at scan 1198 (10.848 min) [Model = +122u] in D:\APRICOL KERNEL.D\DATA.MS
105
100
77
50
122 43 57 0
16 27
51
91
65
138 139
94
77
50
194 209 227 242
162
268
340
122
100
105 30
60
90
120 150 180 210 Head to Tail MF=713 RMF=790
240
270
300
330
105
100
O O 50
122
77
O
O O
0
14 27 30
51
65 60
94 90
139 156 120
(mainlib) (+)-Dibenzoyl-L-tartaric acid anhydride
150
198 180
210
227 242
268
240
270
O
O 340
300
330
105
100
77 50
122
43 51 57 65 0
20
30
40
50
60
91 70
80
138
98
90
150
194
100 110 120 130 140 150 160 170 180 190 200
(Text File) Component at scan 1198 (10.848 min) [Model = +122u] in D:\APRICOL KERNEL.D\DATA.MS
105
100
77
50
122 43 51 57 65
0
27
39
45
91 98
138
150
194
94
65 51
50 122 77
100 20
30
40
50
105 70 80 90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=708 RMF=857
60
105
100
77
HO
O
122 50 51
0
27 20
30
39 45 40
(replib) Benzoic acid
65 50
60
94 70
80
90
100 110 120 130 140 150 160 170 180 190 200
105
100
50 43 57 51
45
78 61
47 0
40
50
60
66 70 74 76 70
122 85 89
80
90
150
112
99
126 133
116
100
110
120
130
140
150
160
170
180
(Text File) Component at scan 1231 (11.073 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
105
100
50 43 45 51 47
0
57
61
66 70 74
78
85
89
99
112
122 126 133
150
78.0461
150.0660
50
168.0766
122.0837
100 40
50
60
70
105.0572 80 90 100 110 120 130 Head to Tail MF=526 RMF=727
140
150
160
170
180
105.0572
100 OO
50
0
N+
NH2
122.0837
NH2 78.0461 40
50
60
70
80
150.0660 90
100
110
120
(nist_msms) 2,4-Diamino-6-nitrotoluene [M+H]+ HCD 25V P=168.1
130
140
150
168.0766 160
170
180
100
43 105
50
58 77 95
122 138
70
89 194
0
60
90
120
150
180
210
240
270
300
330
360
390
(Text File) Component at scan 1314 (11.647 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
100
50
43 105
58
77
95
122 138
89
194
0
50 70.0649 100 60
105.0334 90 120
150 180 210 240 270 Head to Tail MF=521 RMF=770
330
360
390
330
360
390
105.0334
100 70.0649
O
50
0
300
HN
60
90
120
150
180
210
240
ON+ O
NH
O
NH
270
NH NH2
300
(nist_msms) Nα-Benzoyl-DL-arginine-4-nitroanilide [M+H]+ HCD 53V P=399.2
43
100
105
50
58
77
55
122 61
0
20
30
40
50
60
89
72
70
80
127 135
155
90 100 110 120 130 140 150 160 170 180 190 200 210
(Text File) Component at scan 1441 (12.520 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
43
100
105
50 58 61
77
0 57
69
28
122 89
72
77
86 91 96
127 135 129
155 205
143
105
50
43
100 20
30
40
50
60
70
121 80 90 100 110 120 130 140 150 160 170 180 190 200 210 Head to Tail MF=520 RMF=544
121
100
43
OH
H
50 28 57 0
20
30
40
50
60
69 70
77
86 91 96
80
(mainlib) 3-Isopropyl-2-phenyl-pent-4-en-2-ol
105 129
143
205
90 100 110 120 130 140 150 160 170 180 190 200 210
100
105
43
77
122
50
55
94 131 142 0
60
90
120
150
180
210
240
270
300
330
360
390
420
(Text File) Component at scan 1480 (12.795 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
100
105
43 77
122 50
55 94
0
131 139 154 169
69 85
291
242
41 51 122 77
50
100
105 60
90
120
150
180 210 240 270 Head to Tail MF=648 RMF=695
300
360
390
420
390
420
105
100
O
O 50
77
O 122
69 85 60
90
NH
NH
242
139154169 120
150
180
(mainlib) Octanediamide, N,N'-di-benzoyloxy-
210
O O
O
41 51 0
330
240
291 270
300
330
360
43
100
105
122
50
58 135 75
50
95
80
71
150
126
83
194 0
20
30
40
50
60
70
80
90
100 110 120 130 140 150 160 170 180 190 200
(Text File) Component at scan 1486 (12.835 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
43
100
105 122
58
50
75
50
135 95
80
0 27
108
79
100 20
30
40
150
93
39
50
50
122 70 80 90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=514 RMF=539
60
122
100
79 50
39 27
0
194
135
65
53
150
126
20
30
93 53
40
108
50
150 O
65 60
135 70
80
90
100 110 120 130 140 150 160 170 180 190 200
(mainlib) 5H-Inden-5-one, 1,2,3,6,7,7a-hexahydro-7a-methyl-
100
43
105
122
50
58 135 75
50
71 80
95 150 194
0
40
60
80
100
120
140
160
180
200
220
240
260
280
(Text File) Component at scan 1486 (12.835 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
100
43 105 122
58
50
135
75
50 0
95
86 95 73
100
114
43 40
194 163
135
57
50
100
150
179 193
209 221
282
150
60
80
100
120 140 160 180 200 Head to Tail MF=502 RMF=502
220
240
260
280
43 O N
HN 50
86 95 40
60
N O
HO 73
0
N
150
57
80
100
114 120
135 140
(mainlib) 2-Methyl-9-β-d-ribofuranosylhypoxanthine
163 160
179 193203 216 180
200
220
OH HO 282
240
260
280
109
100
124
81
50 43 51 58
0
10
20
30
40
50
95
77
65
60
114
71 70
105
86 80
136
150
194
90 100 110 120 130 140 150 160 170 180 190 200
(Text File) Component at scan 1499 (12.922 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
109
100
124
81 50
43
51 58 65 71
0
15
27
114
86 77
63
39
95 105
77
136
150
194
95
53 50 81 124 100 10
20
30
40
50
60
109 70 80 90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=701 RMF=766
109
100
124 81
O
50 53 0
27
15 10
20
30
39 40
(mainlib) Phenol, 2-methoxy-
HO 63
50
60
77 70
80
95 90 100 110 120 130 140 150 160 170 180 190 200
128
100 43
50
57
55
0
46 10
20
30
40
50
60 65 71 76
50
60
70
87 92 96 104 80
90
100
117 110
123 133
120
130
144 150 140
150
160
(Text File) Component at scan 1534 (13.165 min) [Model = +128u, -72u] in D:\APRICOL KERNEL.D\DATA.MS
128
100
43
57
50
55 46
0
50
14 18
117 123 87 9296 104 99 110 85
60 65 71 76 70
55
133
144 150
44 57
50 28
100 10
20
30
40
50
60 70 80 90 100 110 Head to Tail MF=679 RMF=767
128 120 130
140
150
160
140
150
160
128
100 N
OH
28 50 44 0
N
57
55
14 18 10
20
30
40
50
HO 85
70 60
70
(mainlib) 2,4(1H,3H)-Pyrimidinedione, 5-hydroxy-
80
99 90
100
OH 110 110
120
130
128
100 43
50
72
0
49 40
50
55
85
61 60
70
80
89 94 90
108 100
110
121 120
142 130
140
150
160
170
(Text File) Component at scan 1537 (13.188 min) [Model = +128u, -57u] in D:\APRICOL KERNEL.D\DATA.MS
100
128
43
50 72 49 55 61 55.0539
0
85 89 94
108 121 110.0709
72.0804
142 156.0764
50
100 40
50
60
128.0759 80 90 100 110 120 130 Head to Tail MF=773 RMF=860
70
150
160
170
128.0759
100 O
OH
NH
O 50
0
140
N
NH
55.0539 40
50
60
NH2 72.0804 70
156.0764
110.0709 80
90
(nist_msms) Val-His [M+2H]2+ HCD 0eV P=128.1
100
110
120
130
140
150
160
170
135
100
107
79 50
43
91
50
122
69 0
30
60
152 90
120
150
194 180
210
446 240
270
300
330
360
390
420
450
(Text File) Component at scan 1574 (13.441 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
135
100 107 79
50 43
91
50 0 29
51
122 152
194
446
63
79
50
107
100 30
60
90
135 120 150 180 210 240 270 300 Head to Tail MF=765 RMF=879
330
360
390
420
450
360
390
420
450
135
100 107 50
O
79 O 29
0
30
51
63
60
90
120
(replib) Benzaldehyde diethylacetal
150
180
210
240
270
300
330
135
100
107
50 79
77
43 0
40
51
57
50
63
60
75
67
85 90 95
70
80
90
112 100
110
123 128 120
151
130
140
150
160
(Text File) Component at scan 1613 (13.708 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
135
100
50
107
79 77 43
0
51
57
75
63 67
85 90 95
112
123 128
151
53.0385 79.0540 107.0490
50
100 40
50
60
70
80 90 100 110 120 Head to Tail MF=835 RMF=934
135.0441 130 140
150
160
150
160
135.0441
100 OH
O
Cl
50
107.0490 79.0540
0
53.0385 40
50
60
70
80
90
100
110
120
130
140
(nist_msms) 2-Chloro-2'-hydroxy-4'-methylbenzophenone [M+H-C6H5Cl]+ HCD 16V P=135
135
100
50
105 0
45 57 75
92
60
90
150 120
150
180
210
240
270
300
330
360
390
420
450
(Text File) Component at scan 1613 (13.712 min) [Model = +135u, -107u] in D:\APRICOL KERNEL.D\DATA.MS
135
100
50
0
105
45 57 75
150 323.1
377.2
441.1
50
100 60
90
135.0 120 150
180 210 240 270 300 Head to Tail MF=958 RMF=966
330
360
390
420
450
135.0
100
O Br 50
O
O N
0
N 323.1
60
90
120
150
180
210
240
270
300
330
377.2 360
390
441.1 420
450
(nist_msms) Methanone, [6-bromo-2-methyl-1-[2-(4-morpholinyl)ethyl]-1H-indol-3-yl](4-methoxyphenyl)- [M+H+2i]+ IT 35% P=45
135
100
107 50
79
77 43 47 51 0
53 59 40
50
63
60
89
67 71 70
80
114 123
95
90
100
110
120
179
151 130
140
150
160
170
180
190
(Text File) Component at scan 1654 (13.992 min) [Model = +135u, -108u] in D:\APRICOL KERNEL.D\DATA.MS
135
100
107 50
79 77 43 47 51
0
59 63 67 71
89 95
55.0176
114 123
151
179
95.0490 79.0540
50
107.0490
100 40
50
60
70
80
135.0440 90 100 110 120 130 140 Head to Tail MF=832 RMF=954
150
160
170
180
190
180
190
135.0440
100
O
OH OH
107.0490
50 79.0540
0
95.0490
55.0176 40
50
60
70
80
90
100
110
120
130
140
(nist_msms) 2-Hydroxy-4-methylbenzoic acid [M+H-H2O]+ HCD 17V P=135
150
160
170
135
100
79
107
50
51 0
40
60
128
89
65 80
150 100
120
140
160
181 180
200
220
240
260
280
300
(Text File) Component at scan 1658 (14.018 min) [Model = +135u] in D:\APRICOL KERNEL.D\DATA.MS
135
100 79 107
50
51 0
128
89
65
150 152.07
181
50 79.05
107.05
100 40
60
80
100
135.04 120 140 160 180 200 220 Head to Tail MF=791 RMF=947
240
260
280
300
280
300
135.04
100 79.05
107.05 O
50 OH
0
NH2
152.07 40
60
80
100
120
140
160
180
(nist_msms) DL-α-Phenylglycine [2M+H]+ QTOF 33V P=303.1
200
220
240
260
135
100
107 50
57
43 0
46 50 40
50
61 67 60
70
75
79 80
85 91 97 90
100
115 110
123
120
151 130
140
150
179 160
170
180
190
(Text File) Component at scan 1663 (14.052 min) [Model = +135u, -77u] in D:\APRICOL KERNEL.D\DATA.MS
135
100
107 50
43 0
50
57
61 67
75 79 85 91 97 81 91
115 123
151 152
107
179
50
100 40
50
60
70
80
135 90 100 110 120 130 140 Head to Tail MF=783 RMF=848
150
160
170
180
190
180
190
135
100
NH2
50
0
40
50
60
70
81
91
80
90
107 100
(nist_msms) Amantadine [M+H]+ QQQ P=152.1
110
152 120
130
140
150
160
170
76 79
100
51 50
103
58
71 0
128
108
50 60 70
86
95
116
151
180
80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
(Text File) Component at scan 1665 (14.068 min) [Model = +76u, -135u] in D:\APRICOL KERNEL.D\DATA.MS
76
100
51
128
108
50
103
58 86 95
116
151
180
0
152.0625 176.0627
50
65.0386 165.0704
100
100
103.0545 77.0386 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 Head to Tail MF=418 RMF=498
77.0386
103.0545 O 165.0704
50
65.0386 HO
O
152.0625 176.0627 0
50 60 70
80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
(nist_msms) 2'-Hydroxy-4'-methoxychalcone [M+H]+ HCD 66V P=255.1
135
100 107
50
79 77
51 43 47 0
40
58 50
103 65 69 74
60
70
91 80
90
128
115 100
110
120
130
140
150
(Text File) Component at scan 1665 (14.068 min) [Model = +76u] in D:\APRICOL KERNEL.D\DATA.MS
100
135
107
79 77
50
43 47
51
0
58
65 69
103
91 79.0540
95.0490
115 117.0699
128
107.0491
50
100 40
50
60
70
80 90 100 110 Head to Tail MF=786 RMF=856
120
135.0804 130 140
150
135.0804
100 O OH
50
0
107.0491
79.0540 40
50
60
70
80
95.0490 90
100
(nist_msms) 1-Phenoxy-2-propanol [M+H-H2O]+ HCD 8V P=135.1
117.0699 110
120
130
140
150
135
100
50 107
44 0
58 63 69 40
50
60
70
77
84 90
80
90
112 121 128 100
110
120
150
130
140
150
179 160
170
180
194 190
200
(Text File) Component at scan 1682 (14.184 min) [Model = +135u] in D:\APRICOL KERNEL.D\DATA.MS
135
100
50
107
44
58 63 69
0
77
84 90
112 121 128
150
179
194
107.0488
50
100 40
50
60
70
80
135.0801 90 100 110 120 130 140 Head to Tail MF=853 RMF=999
150
160
170
180
190
200
150
160
170
180
190
200
135.0801
100 NH2 50
107.0488 HO
0
40
50
60
70
80
90
100
110
120
130
140
(nist_msms) 4-Hydroxyamphetamine [M+H-NH3]+ HCD 6V P=135.1
135
100
50 107
43
0
57
46 40
79
51
50
60
64 68
83
70
80
89 95 90
122 128 100
110
120
152
130
140
150
179 160
170
180
190
(Text File) Component at scan 1695 (14.273 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
135
100
50
107 43
57 6468 75
46
0
79
51
50
83 89 95
122128
152
179
79.0540
107.0491
100 40
50
60
70
80
135.0441 90 100 110 120 130 140 Head to Tail MF=765 RMF=877
150
160
170
180
190
180
190
135.0441
100
107.0491 H O O
79.0540
50
O H
O O
0
40
50
60
70
80
90
100
110
120
130
140
150
(nist_msms) Corey lactone aldehyde benzoate [M+H-C7H8O3]+ HCD 6V P=135
160
170
43
100
128
57
50
85
0
67 20
30
40
50
60
72
70
78
136
89
80
90
152
114
179
100 110 120 130 140 150 160 170 180 190
(Text File) Component at scan 1748 (14.641 min) [Model = +43u] in D:\APRICOL KERNEL.D\DATA.MS
43
100
128 57
50 85 67 72 78
0
67
89
136
114
152
179
99
72
29 85 50 57
43 100 20
30
40
50
60
128 70 80 90 100 110 120 130 140 150 160 170 180 190 Head to Tail MF=868 RMF=919
128
100
O
43
57
50 85 29 0
HO 67
20
30
(replib) Furaneol
40
50
60
72
70
O
99 80
90
100 110 120 130 140 150 160 170 180 190
135
100
107
50
79
44 0
48 40
50
60
103
75
62
92
70
80
90
126 132
115 100
110
120
130
140
150
160
(Text File) Component at scan 1754 (14.681 min) [Model = +107u] in D:\APRICOL KERNEL.D\DATA.MS
135
100 107
79
50
44 0
62 48 53.0384 65.0383
75
92
103
126 132 115 121.0646
150.0674
79.0539 50
107.0488
100 40
50
60
70
80 90 100 110 120 Head to Tail MF=776 RMF=866
135.0439 130 140
150
160
135.0439
100 O O
N 107.0488
50 O 79.0539 0
53.0384 65.0383 40
50
60
70
150.0674
121.0646 80
90
100
110
120
130
140
150
160
(nist_msms) Benzeneethanamine, 2,5-dimethoxy-N-[(2-methoxyphenyl)methylene]- [M+H-C9H12NO]+ HCD 27V P=150.1
135
100
50
79 43 45 0
40
50
85 91
74 65 71
51 56 60
70
80
95
90
105 110 117 100
110
120
152
126
144
130
140
150
160
170
180
(Text File) Component at scan 1802 (15.009 min) [Model = +135u, -107u] in D:\APRICOL KERNEL.D\DATA.MS
135
100
50 79
43 51 56
0
85 91 95
74
65
105
117
126
152
144
105.0336
79.0541
50
100 40
50
60
70
135.0443 80 90 100 110 120 130 140 Head to Tail MF=636 RMF=957
150
160
170
180
150
160
170
180
135.0443
100 O
NH
50 O 79.0541 0
40
50
60
70
80
105.0336 90
100
110
120
130
140
(nist_msms) N-Methyl-3,4-(methylenedioxy)benzylamine [M+H]+ HCD 24V P=166.1
135
100
50
79 43 45
74
51 56 0
40
50
65 60
85
91
70
80
105
95
71 90
100
110 117 110
120
152
126
144
130
140
150
160
(Text File) Component at scan 1802 (15.009 min) [Model = +135u, -107u] in D:\APRICOL KERNEL.D\DATA.MS
135
100
50 79
43 51 56
0
74
65
85
91
105
95
110 117
126
144
152
105.0330
79.0537 50
100 40
50
60
70
80 90 100 110 120 Head to Tail MF=634 RMF=956
135.0435 130 140
150
160
150
160
135.0435
100
O 50 NH 79.0537 0
40
50
60
70
80
O 105.0330
90
100
110
120
130
140
(nist_msms) 1,3-Benzodioxole-5-ethanamine, α-cyclopropyl-N-methyl- [M+H-C5H11N]+ HCD 16V P=135
135
100
107
50
77 43 57 0
30
179
60
90
120
150
180
210
240
270
300
330
360
390
420
450
(Text File) Component at scan 1833 (15.224 min) [Model = +135u] in D:\APRICOL KERNEL.D\DATA.MS
135
100
107
50 77 43 0
57
39 52 65
77
179 150 172 193
90
290 307
50 107
100 30
60
90
135 120 150
180 210 240 270 300 Head to Tail MF=759 RMF=799
360
390
420
450
390
420
450
135
100
O
107
O
50
N
O
S
0
330
395163 30
60
77
90 90
150
180
S N N 290 307
150 172 193 120
O
210
(mainlib) 4,6-Bis(4-ethoxybenzylthio)-5-nitropyrimidine
240
270
300
330
360
135
100
107
50
77 43 0
57 41 46 52 62 40
50
60
75 80 85 90 95 70
80
90
116 122 100
110
120
179 130
140
150
160
170
180
190
(Text File) Component at scan 1833 (15.224 min) [Model = +135u] in D:\APRICOL KERNEL.D\DATA.MS
135
100
107
50 77 43 0
52 57 62
75 80 85 90 95 77.0379
116 122
179
105.0440
50
100 40
50
60
70
80
135.0432 90 100 110 120 130 140 Head to Tail MF=758 RMF=807
150
160
170
180
190
135.0432
100
O N
50
40
50
60
70
80
OH
105.0440
77.0379 0
O
90
100
110
120
130
140
150
160
170
180
190
(nist_msms) Methanone, [1-(4-hydroxypentyl)-1H-indol-3-yl](4-methoxyphenyl)- [M+H-C13H17NO]+ HCD 13V P=135
207
100
50
193
96 0
177
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
(Text File) Component at scan 1886 (15.589 min) [Model = +209u] in D:\APRICOL KERNEL.D\DATA.MS
207
100
50
96 0
15
28
45
61
758187
177 103
119
96
133
147
163
177
193 191
50
100
207 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 Head to Tail MF=869 RMF=869
207
100 Si O
50
O
Si
Si O
0
15
28
45
96 61
758187
103
119
133
147
163
177
191
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
(replib) Cyclotrisiloxane, hexamethyl-
208
100
104 50 80
191
92 116
74
123
49
0
40
50
88
60
70
80
90
177
110
100 110 120 130 140 150 160 170 180 190 200 210 220
(Text File) Component at scan 1886 (15.589 min) [Model = +209u, -207u] in D:\APRICOL KERNEL.D\DATA.MS
208
100 104 50
80 74
49
92 88
116 123 110
0
191 177 135 144151158 168 177
195
50
100 40
50
60
70
80
208 90 100 110 120 130 140 150 160 170 180 190 200 210 220 Head to Tail MF=732 RMF=846
208
100 O 50 NH
O 0
135 144151158 168 177 40
50
60
70
80
90
195
100 110 120 130 140 150 160 170 180 190 200 210 220
(nist_msms) N-Methyl-1-(1,3-benzodioxol-5-yl)-2-butylamine [M+H]+ QQQ P=208.1
135
100
207
105
50
77 57
45 50 0
30
40
50
60
70 67 70
86 80
101
112 122
144
165
179
193
90 100 110 120 130 140 150 160 170 180 190 200 210 220
(Text File) Component at scan 1888 (15.604 min) [Model = +207u, -209u] in D:\APRICOL KERNEL.D\DATA.MS
135
100
207
105
50 77 45 0
42
50 51
57 56
70 72
86 77 86
101 112 122
144
165
96 105
179
193 192
207
50
100 30
40
50
60
70
80
135 90 100 110 120 130 140 150 160 170 180 190 200 210 220 Head to Tail MF=537 RMF=770
135
100
N 50
0
42 30
40
51 50
56 60
77 86 72 70
80
96 105
O
O 192
207
90 100 110 120 130 140 150 160 170 180 190 200 210 220
(mainlib) 3,4-Methylenedioxy-N,N-diethylbenzylamine
135
100
207 50
105
57
45
7075 67
86
101
49 0
40
50
60
70
80
112
124
144
165
179
193
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
(Text File) Component at scan 1888 (15.604 min) [Model = +207u] in D:\APRICOL KERNEL.D\DATA.MS
135
100
207
105
50 57 45 49
0
7075
86
101 112
124
193 179 165 144 151.1 165.1 180.1 194.1
50
100 40
50
60
70
80
207.1 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 Head to Tail MF=704 RMF=704
207.1
100 OH
50 O 0
151.1 165.1 180.1 194.1 40
50
60
70
80
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
(nist_msms) 2,6-Di-tert-butyl-4-methoxyphenol [M+H]+=>222.1 IT 35% P=222.1
135
100
107
79 50
43 55 0
40
50
91
65 60
70
80
90
126 97
111
152
207
100 110 120 130 140 150 160 170 180 190 200 210 220
(Text File) Component at scan 1943 (15.981 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
135
100 107 79
50 43 55
91 97
65
0
111
126
152
207
79.0541 135.0443 50
100 40
50
60
70
80
107.0492 90 100 110 120 130 140 150 160 170 180 190 200 210 220 Head to Tail MF=721 RMF=867
107.0492
100
O OH
50 135.0443 79.0541 0
40
50
60
70
80
HO 90
100 110 120 130 140 150 160 170 180 190 200 210 220
(nist_msms) 2,5-Dihydroxyacetophenone [M+H-H2O]+ HCD 12V P=135
135
100
50
79
106
52
92 0
50
193
100
150
200
267 250
300
350
400
450
500
550
600
650
(Text File) Component at scan 2088 (16.984 min) [Model = +135u] in D:\APRICOL KERNEL.D\DATA.MS
135
100
50
79
52
106
193 192.9915
0
50
267 329.0301
78.9594
100 50
135.0318 100 150
200
250 300 350 400 450 Head to Tail MF=815 RMF=918
500
550
600
650
600
650
135.0318
100
O N 50
0
NH N
78.9594
O H 329.0301
192.9915 50
100
N
150
200
250
300
350
400
450
(nist_msms) 3',5'-Cyclic Inosine monophosphate [2M-H]- HCD 79V P=659.1
OH H O O P OH O
500
550
135
100
107 50 79
43
117 51
47 0
40
57 63
50
60
91
74 70
85 80
122 150
95 90
100
110
120
130
140
150
194 160
170
180
190
200
(Text File) Component at scan 2106 (17.110 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
135
100
107 50
79 43
51
0
57 63
74
85
117 122
91
150
120.0571
51.0228
50
194
150.0676
176.8635
91.0540 105.0446
100 40
50
60
135.0440
79.0540 70 80 90 100 110 120 130 140 Head to Tail MF=675 RMF=823
150
160
170
180
190
200
79.0540
100
135.0440
105.0446
O
NH2
91.0540
50
O 51.0228 0
40
50
120.0571 60
70
80
90
100
110
120
130
150.0676 140
150
(nist_msms) 2,5-Dimethoxyphenylethylamine [M+H-NH3]+ HCD 32V P=165.1
160
176.8635 170
180
190
200
117
100
135 77
50
90
85
50 42 0
40
52 57 50
60
122
67 99 70
80
90
100
109
128
110
120
149
130
140
150
160
(Text File) Component at scan 2123 (17.226 min) [Model = +118u, -116u] in D:\APRICOL KERNEL.D\DATA.MS
117
100
135 77
50
42
50
57
90 85
67
99
0
122
109
149
117.0448
50
100 40
50
60
70
80 90 100 110 120 Head to Tail MF=650 RMF=781
135.0555 130 140
150
160
150
160
135.0555
100 O 50
0
128
90.0338
NH
N
NH
117.0448
90.0338 40
50
60
70
80
90
100
110
120
130
140
(nist_msms) Benzamide, N-1H-pyrrolo[2,3-c]pyridin-5-yl- [M+H-C7H7NO]+ HCD 8V P=117
117
100
107 50
90
77
51 42 0
135
57 46
20
30
40
50
63
74 72
61 65
60
70
85 123 127
87 92 80
90
100
110
120
152
130
140
150
160
(Text File) Component at scan 2123 (17.226 min) [Model = +118u] in D:\APRICOL KERNEL.D\DATA.MS
117
100
107 90
50
42 0
27
39
51 46 51
57
63
77 67
85 87 92
123
152
77
63
50
90
100 20
30
40
50
117 60 70 80 90 100 110 120 Head to Tail MF=611 RMF=882
130
140
150
160
117
100
90
50
0
135
27 20
30
(replib) Benzyl nitrile
39 40
51 50
63 60
N
77 70
80
90
100
110
120
130
140
150
160
107
100
116
90
51
79
50 63
45
0
40
50
85
72
57
95
68
60
70
80
90
124
137
151
194
180
100 110 120 130 140 150 160 170 180 190 200 210
(Text File) Component at scan 2127 (17.254 min) [Model = +90u, -118u] in D:\APRICOL KERNEL.D\DATA.MS
107
100
116
90 51
50
79 63
45 57
85
72
95
0
124
137
151
194
180
118.0410 135.0437
79.0538 50
100 40
50
60
70
80
107.0487 90 100 110 120 130 140 150 160 170 180 190 200 210 Head to Tail MF=568 RMF=791
107.0487
100
O OH 50 O
79.0538 0
135.0437
O
118.0410 40
50
60
70
80
90
100 110 120 130 140 150 160 170 180 190 200 210
(nist_msms) 3,4-Dimethoxyphenylacetic acid [M+H]+ HCD 43V P=197.1
117
100
50
90
51 43 0
40
79
63 55
50
65 71 76 60
70
87 80
90
136
102 100
110
120
130
180
144
140
150
160
170
180
190
(Text File) Component at scan 2127 (17.254 min) [Model = +90u] in D:\APRICOL KERNEL.D\DATA.MS
117
100
90
50
43
51 55
0 51
63
71
79
87
180
144
103
77
63
136
102
50 90
100 40
50
60
70
80
117 90 100 110 120 130 140 Head to Tail MF=856 RMF=908
150
160
170
180
190
170
180
190
117
100
C N
90 50
51 0
40
50
63 60
77 70
80
(mainlib) Benzene, 1-isocyano-2-methyl-
103 90
100
110
120
130
140
150
160
135
100
79
50
107 77 43 0
40
51
50
57
117
89 63
60
85 69
123
96
70
80
90
100
110
120
132 130
147 140
150
160
(Text File) Component at scan 2172 (17.563 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
135
100
79
50
107
77 43
51
0
57
63
85
69
117
89
123
95 95.0
63.1 79.0
107.0 89.0
50
117.0
100 40
50
60
70
147
80 90 100 110 120 Head to Tail MF=672 RMF=858
135.0 130 140
150
160
150
160
135.0
100 OH O
HO
50
O O
HO
HO
OH
OH
O O
117.0
89.0
O
107.0
79.0 0
95.0
63.1 40
50
60
70
80
90
100
110
(nist_msms) Chicoric acid [M+H-C14H12O10]+ QQQ 13V P=135
120
130
140
135
100
107 50
79 43 0
40
51 50
58 60
91
73 70
80
90
115
98 100
110
150 121 120
130
140
150
160
(Text File) Component at scan 2240 (18.032 min) [Model = +135u] in D:\APRICOL KERNEL.D\DATA.MS
135
100
107 50 79 43 0
51
58
91
73
55.9343
79.0541
150
115 121 120.0810
98
90.9477
50 135.0443 100 40
50
60
107.0492 80 90 100 110 120 Head to Tail MF=728 RMF=852
70
130
140
150
160
150
160
107.0492
100 OH
135.0443
HO 50 OH HO 0
79.0541
55.9343 40
50
60
70
80
120.0810
90.9477 90
100
110
120
(nist_msms) DL-3,4-Dihydroxyphenyl glycol [M+H-2H2O]+ HCD 13V P=135
130
140
135
100
107 50
79 43 0
40
51 50
58 60
91
73 70
80
90
115
98 100
110
150 121 120
130
140
150
160
(Text File) Component at scan 2240 (18.032 min) [Model = +135u] in D:\APRICOL KERNEL.D\DATA.MS
135
100
107 50 79 43 0
51
58
91
73 79.0542
150
115 121 115.0546
98
95.0493
50
100 40
50
60
70
107.0494 80 90 100 110 120 Head to Tail MF=722 RMF=845
107.0494
100 O
135.0808 130
140
150
160
150
160
135.0808
OH
50
79.0542 0
40
50
60
70
80
95.0493 90
100
115.0546 110
(nist_msms) 3-Phenoxy-1-propanol [M+H-H2O]+ HCD 14V P=135.1
120
130
140
135
100
77
107
50
44
0
52 49 10
20
30
40
50
60 60
73
70
89 80
116
128
144 150
179
193
90 100 110 120 130 140 150 160 170 180 190 200
(Text File) Component at scan 2376 (18.969 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
135
100
77
107
50 44 52 60 0
18 27
89
63
39 43
73
91
128
144
179
193
150
120
51
50
77
100 10
20
30
40
50
60
105 135 70 80 90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=641 RMF=706
135
105
100
O
77
50 43
0
116
18 27 10
20
30
51
39 40
91
63 50
60
(mainlib) Benzene, (1-ethoxyethyl)-
70
80
120
150
90 100 110 120 130 140 150 160 170 180 190 200
135
100
107
50
79 43 47 0
40
50
57
89 86
60
70
80
90
95 101 100
150
117 110
120
130
140
150
177 160
170
180
191 190
200
(Text File) Component at scan 2453 (19.501 min) [Model = +135u] in D:\APRICOL KERNEL.D\DATA.MS
135
100 107 50 79
43
57
89
0
95 101
150
117
177
191
95.0490 79.0540
50 107.0491
100 40
50
60
70
80
135.0441 90 100 110 120 130 140 Head to Tail MF=672 RMF=993
150
160
170
180
190
200
190
200
135.0441
100
O HO
107.0491
OH
50 79.0540
0
95.0490 40
50
60
70
80
90
100
110
120
130
(nist_msms) DL-Mandelic acid [M+H-H2O]+ HCD 10V P=135
140
150
160
170
180
135
100
50
107 79
43 0
40
57 50
64
60
85 91
74 70
80
90
116 123
97 100
110
120
194 130
140
150
160
170
180
190
200
(Text File) Component at scan 2465 (19.583 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
135
100
50
107 79 43
57
0
64
85 91 97
74
116 123
194
77.0379 92.0250 105.0441
50
100 40
50
60
70
80
135.0434 90 100 110 120 130 140 Head to Tail MF=708 RMF=821
150
160
170
180
190
200
135.0434
100
O HN 50
Cl
105.0441
40
50
60
70
80
90
100
O
Cl
77.0379 92.0250 0
O OH
110
120
130
140
150
160
170
180
190
200
(nist_msms) 2H-Indol-2-one, 4,7-dichloro-1,3-dihydro-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-, (3R)- [M+H-C9H7Cl2NO2]+
105
100
135 77
50
122
43 0
10
20
30
40
79 50
61
50
60
66
70 74
81
70
80
150 117 90
100
110
120
130
140
150
160
(Text File) Component at scan 2536 (20.071 min) [Model = +135u] in D:\APRICOL KERNEL.D\DATA.MS
105
100
135 77
50
122 79 61 66 70 74 81
43 50 0
15
27
39
55
45 51
74
63
79 77
150
117 118
89 91
50 135 100 10
20
30
40
105 60 70 80 90 100 110 Head to Tail MF=694 RMF=701
50
120
130
140
150
150
160
105
100
O
OH 135
150
50
0
27
15 10
20
30
(replib) 4-Ethylbenzoic acid
39 40
51 45
55 50
63 60
70
77 79 74
91 89
80
90
118 100
110
120
130
140
150
160
77
100
50 106 150 57 63
45 0
20
30
40
50
60
70
114 121
89 94
68 80
90
137
145
194
100 110 120 130 140 150 160 170 180 190 200
(Text File) Component at scan 2543 (20.119 min) [Model = +77u, -105u] in D:\APRICOL KERNEL.D\DATA.MS
77
100
50 106
150
57 63 68
45 0
28
39
51
114 121
89 94 95
67
123
137 145
194 152
134
107
89 50
100 20
30
40
50
60
77 70 80 90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=527 RMF=696
77
100
OH NH2 50 HO 89 0
28 20
30
39
51
40
50
67 60
70
107 95
80
90
123
134
OH 152
100 110 120 130 140 150 160 170 180 190 200
(nist_msms) (-)-Norepinephrine [M+H-H2O]+ QQQ 32V P=152.1
77
100
50 106 150 57 63
45 0
20
30
40
50
60
114 121
89 94
68 70
80
90
137
145
194
100 110 120 130 140 150 160 170 180 190 200
(Text File) Component at scan 2543 (20.119 min) [Model = +77u, -105u] in D:\APRICOL KERNEL.D\DATA.MS
77
100
50 106
150
57 63 68
45 0 57
30
74
119
91
137 145
194
134
65
39 44
50
114 121
89 94
51 77
150 106 70 80 90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=510 RMF=627
100 20
30
40
50
60
106
100
150
77 51
50
20
30
65 57
40
O N
39 44 30
0
H2N
50
60
(mainlib) Urea, 1-methyl-1-phenyl-
91
74 70
80
90
119
134
100 110 120 130 140 150 160 170 180 190 200
135
100
77
50
107
57 63
46 0
40
50
60
116
92 70
80
90
100
110
124
120
179 130
140
150
160
170
180
190
(Text File) Component at scan 2557 (20.216 min) [Model = +76u] in D:\APRICOL KERNEL.D\DATA.MS
135
100 77 50 107 57 63
46
116 124
92
0
179
77.0386
50
135.0558 100 40
50
60
70
80
107.0494 90 100 110 120 130 140 Head to Tail MF=827 RMF=886
150
160
170
180
190
107.0494
100
O 135.0558 50
0
77.0386
40
50
60
70
80
N
90
100
110
120
130
140
150
O
160
170
180
190
(nist_msms) Methanone, (4-methoxyphenyl)(1-pentyl-1H-indol-3-yl)- [M+H-C13H17N]+ IT-FT 35% P=135
135
100
50
79 105
77 47 0
41
51 57 61 67
40
50
60
75
70
85 80
89
122
94
90
100
110
120
180
140 130
140
150
160
170
180
190
(Text File) Component at scan 3036 (23.518 min) [Model = +135u] in D:\APRICOL KERNEL.D\DATA.MS
135
100
50 79 0
41
47 51
57 61 67
105 85 89 94
75
77.0381
105.0443
122 120.0202
180
140
50
100 40
50
60
70
80
135.0437 90 100 110 120 130 140 Head to Tail MF=812 RMF=884
150
160
170
180
190
180
190
135.0437
100
O OH 50 O
0
105.0443
77.0381 40
50
60
70
80
90
100
110
120.0202 120
130
140
(nist_msms) O-(Carbomethoxy)salicylic acid [M+H-CH2O3]+ HCD 12V P=135
150
O
O
160
170
135
100
107
50 79
43 51 0
20
40
89 60
80
123 100
120
151 140
160
194 180
200
220
240
(Text File) Component at scan 3074 (23.780 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
135
100 107 50
79
43 51 0
15
29 39
51
89
123
90 97
63
151 152 165 178
115
194 195
240
79 50
107
100 20
40
60
135 80 100 120 140 160 Head to Tail MF=764 RMF=829
180
200
220
240
135
100
107
50
O
O
79 0
15 20
29 39 40
51
90 97
63 60
80
(replib) Ethanone, 2-ethoxy-1,2-diphenyl-
100
152 165 178
115 120
140
160
180
195 200
240 220
240
135
100
107
50
79
43 58 63 0
40
50
60
144
85 70
80
90
100
110
120
130
140
150
160
(Text File) Component at scan 3198 (24.639 min) [Model = +135u] in D:\APRICOL KERNEL.D\DATA.MS
135
100
107
50 79
43 58 63
0
144
85
53.0388
92.0259
77.0387
125.0603
50 107.0495 100 40
50
60
70
80 90 100 110 120 Head to Tail MF=797 RMF=845
135.0447 130 140
150
160
150
160
135.0447
100 O 107.0495
O 50
N
77.0387 0
53.0388 40
50
60
70
80
125.0603 92.0259 90
100
110
120
130
140
(nist_msms) Methanone, (3-methoxyphenyl)(1-pentyl-1H-indol-3-yl)- [M+H-C13H17N]+ HCD 12V P=135
135
100
50 107
0
42 47 53 58 64 40
50
60
122
74 81 85 89 96 70
80
90
100
110
120
144 130
140
180 150
160
170
180
190
(Text File) Component at scan 3395 (25.997 min) [Model = +135u, -79u] in D:\APRICOL KERNEL.D\DATA.MS
135
100
50
0
107
42 47 53 58 64
122
74 81 85 89 96
144
180
107.0491 50
100 40
50
60
70
80
135.0441 90 100 110 120 130 140 Head to Tail MF=853 RMF=990
150
160
170
180
190
180
190
135.0441
100
O
OH
50 107.0491 H2N 0
40
50
60
70
80
90
100
110
120
130
(nist_msms) 4-(Aminomethyl)benzoic acid [M+H-NH3]+ HCD 8V P=135
140
150
160
170
135
100
50
107 43
51
78 57
0
40
50
63
60
91 81 87 70
80
90
115 100
110
122
144 151
129
120
130
140
150
194
164 160
170
180
190
200
(Text File) Component at scan 3400 (26.033 min) [Model = +135u, -79u] in D:\APRICOL KERNEL.D\DATA.MS
135
100
50 107 43
51
0
78
57 63
81
91
115
122
144 151
129
194
164
105.1
50
100 40
50
60
70
80
135.0 90 100 110 120 130 140 Head to Tail MF=728 RMF=830
150
160
170
180
190
200
150
160
170
180
190
200
135.0
100 O
50
N O
0
105.1 40
50
60
70
80
90
100
110
120
130
140
(nist_msms) 4'-Methoxy-α-pyrrolidinopropiophenone [M+H]+=>163.0 IT 35% P=163
105
100
77
122
51 50
43
58
67 0
40
50
60
70
81
80
90
135
112
99
88
154 164
100 110 120 130 140 150 160 170 180 190 200 210 220
(Text File) Component at scan 3554 (27.091 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
105
100 77
122
51 50
43 58 67
0
55
41
81
84
69
135
112
99
88 94
154 164 205
137
51 50
122 77
100 40
50
60
70
80
105 90 100 110 120 130 140 150 160 170 180 190 200 210 220 Head to Tail MF=639 RMF=751
105
100
O 77 NH
122
50
O
51 41 0
40
O 69
55 50
60
70
84 80
137
94 90
205
100 110 120 130 140 150 160 170 180 190 200 210 220
(mainlib) Cyclopropanecarboxamide, N-benzoyloxy-
100
44 97 51 77
58
50
85
126
105
110
64
135
166
115
0
40
60
80
100
120
140
160
180
200
220
240
260
280
300
(Text File) Component at scan 4472 (33.420 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
100
44 97 51
77 58
50
85
126
105 110
64
135
166
0 51
77 85
97
276
177
120 115 126
150
166
50 43 55
70
100 40
60
80
105 100 120 140 160 180 200 Head to Tail MF=459 RMF=569
240
260
240
260
280
300
105
100 55
70
O
43
NH
50 77 85
51 0
220
40
60
80
97
100
150
126 115 120 120
O
166 177
140
160
(mainlib) Carbamic acid, (1-phenylethyl)-, 3-methyloctyl ester
180
276 200
220
280
300
150
100
135
50 77 107
51 55 0
10
20
30
40
50
79
63 60
89 75 81 86 70
80
90
117 100
110
120
142 130
140
150
160
(Text File) Component at scan 4713 (35.078 min) [Model = +79u] in D:\APRICOL KERNEL.D\DATA.MS
150
100 135
50
77 107 51
0 15
27
31
39
51
55 55
79
63 63
69
79
89
117 118
89
77
142
107
50
135 100 10
20
30
40
50
60 70 80 90 100 110 Head to Tail MF=920 RMF=931
120
130
140
150 150
160
150
100 OH O 50
107
77 15 0
10
20
27 31
39
51
30
40
50
(replib) 2-Methoxy-4-vinylphenol
55
63 60
69 70
79 80
135
89 90
118 100
110
120
130
140
150
160
77
100
79
50 51
53 55 0
30
40
50
62 67 59 60
75 83 87
70
80
90
117 124
95 99 105 100
110
120
136 130
144
140
152 150
160
(Text File) Component at scan 4713 (35.078 min) [Model = +79u, -135u] in D:\APRICOL KERNEL.D\DATA.MS
77
100
79
50 51 53
62
0
67
75
83 87
117 124
95 99 105
136
144
152
65.04 50
77.04
51.02
100 30
39.02 40
50
60
70 80 90 100 110 Head to Tail MF=626 RMF=841
120
130
140
150
160
120
130
140
150
160
39.02
100
51.02
77.04
50 65.04
HO 0
30
40
50
60
70
80
90
100
(nist_msms) exo-Norborneol [M+H-H2O]+ QTOF 45V P=95.1
110
77
100
79
50 51
53 55 0
20
30
40
50
62 59 67 60
75 83 87
70
80
90
95 99 105
117 124
100
120
110
136 130
152
144
140
150
160
(Text File) Component at scan 4713 (35.078 min) [Model = +79u, -135u] in D:\APRICOL KERNEL.D\DATA.MS
77
100
79
50 51 53 0
26.9
62
38.9
67 67.0
75
83 87
95 99 105 105.1
136 144 152
117 124
95.0 50.9 50
100 20
30
40
50
76.9 60 70 80 90 100 110 Head to Tail MF=621 RMF=816
120
130
140
150
160
76.9
100
NH2 50 50.9 0
26.9 20
30
38.9 40
63.0 50
O
95.0 60
105.1 70
80
90
(nist_msms) Benzamide [M+H-CHNO]+ QQQ 19V P=79.1
100
110
120
130
140
150
160
150
100
135 77
50
51
89
63 0
97 106
68 30
40
50
60
70
80
122 144
207
90 100 110 120 130 140 150 160 170 180 190 200 210 220
(Text File) Component at scan 4715 (35.102 min) [Model = +135u, -107u] in D:\APRICOL KERNEL.D\DATA.MS
150
100 135
77 50 51
89
63
97 106
68
0 43
51
144
207
121
91
63
122
107
77
50 150
100 30
40
50
60
70
80
135 90 100 110 120 130 140 150 160 170 180 190 200 210 220 Head to Tail MF=720 RMF=772
135
100
O 150 HO
50 43 0
30
40
77 51 50
63 60
107 91
70
80
121
90 100 110 120 130 140 150 160 170 180 190 200 210 220
(replib) Ethanone, 1-(2-hydroxy-5-methylphenyl)-
43
100
105
77 50 97 50 58
69
84 91 87
62
135 122 110 194 183
117 0
10
20
30
40
50
60
70
80
90 100 110 120 130 140 150 160 170 180 190 200
(Text File) Component at scan 4916 (36.481 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
43
100
105 77 50 50 58 62 0
15
27
51
39
97
69
84 91
122
135 183
117 82
59 65
149
103
194
166 183
121
85
77
45
50
110
135
91
97 100 10
20
30
40
50
60
126 70 80 90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=505 RMF=523
126
100 97 50 39 0
91
45 27
15 10
20
30
40
51
50
77
59 65 60
85
121 103
82 70
135
80
S
O N O 149
183 166
90 100 110 120 130 140 150 160 170 180 190 200
(mainlib) 3-Methyl-2-[2-nitroprop-1-en-1-yl]thiophene
100
105
41 77
50 61 50
126
69
117
73 83 92
46
144 99
0
40
60
80
194
100
120
140
160
180
200
220
240
260
(Text File) Component at scan 4949 (36.713 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
100
105
41 77 50 61
50
126
69 73 83
46 0
117 92
194 112 121
91
57 65
144
99 135
171 182
149
197 212
39 50 43 51 100
77 40
60
105 100 120 140 160 180 Head to Tail MF=439 RMF=487
80
220
240
260
240
260
105
77
100
200
O O 43 51
NH N
50 39
212
57 65 0
40
60
91 80
112121 100
120
(mainlib) Benzohydrazide, N2-acethyl-N2-phenyl-
135 140
171 182
149 160
180
197 200
220
61
43
100
77
105 126
58
50
97 91
73 52
82 88 0
10
20
30
40
50
60
70
80
135
94
194
205
90 100 110 120 130 140 150 160 170 180 190 200 210
(Text File) Component at scan 5136 (37.998 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
61
43
100
77
105
58
50
97
126
91
73 52
135
82 88 94 0
18
43 39 31
57 63
194 205
83 109
51 50 77
105
100 10
20
30
40
50
60
126 97 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 Head to Tail MF=467 RMF=508
97
100
105
126
OH
77 F
50 51
0
18 10
20
31 39 43 30
40
109 83
57 63 50
(replib) 2-Fluorobenzyl alcohol
60
70
80
90 100 110 120 130 140 150 160 170 180 190 200 210
107
100
43 79
50
55 61 73
51
126 85
68 0
20
30
40
50
60
70
80
122
180
90
100
90
100 110 120 130 140 150 160 170 180 190 200
142 150
194
(Text File) Component at scan 5282 (39.009 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100 43 79
50 55 61 51 0
73
85
68
100
180
142 150 164
118 125 135
91
63
45 32 39
126 90
194
180
51
29 50
79
100 20
30
40
50
60
107 70 80 90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=615 RMF=682
107
100
O
29
0
HO
79
50 51
32 39 45 20
30
O
40
(replib) Ethyl mandelate
63 68 50
60
70
83 91 80
90
118 125 135
161
180
100 110 120 130 140 150 160 170 180 190 200
107
100
50
77
44
59 0
40
50
60
73 70
95 80
90
119
100
110
120
132 130
194 140
150
160
170
180
190
200
(Text File) Component at scan 5285 (39.028 min) [Model = +107u] in D:\APRICOL KERNEL.D\DATA.MS
107
100
77
50 44 59
0
73
95
119
132
194
50.0150 95.0490
50 79.0541 100 40
50
60
70
80
107.0491 90 100 110 120 130 140 Head to Tail MF=849 RMF=952
150
160
170
180
190
200
180
190
200
107.0491
100
OH
79.0541 50
O
95.0490 0
50.0150 40
50
60
70
80
90
100
110
120
130
140
(nist_msms) 2-Methoxy-5-methylphenol [M+H-CH4O]+ HCD 12V P=107
150
160
170
105
100
50 77
51 43 65 73
55 0
20
30
40
50
60
70
82 80
122
91 96 90
151
100 110 120 130 140 150 160 170 180 190
(Text File) Component at scan 5712 (41.974 min) [Model = +105u] in D:\APRICOL KERNEL.D\DATA.MS
105
100
50
77 43
0
51 65 73 56 62
55
32 39 29
82
122
91 96 91
122
151 135
164
150
178
51
50
77
100 20
30
40
50
60
105 70 80 90 100 110 120 130 140 150 160 170 180 190 Head to Tail MF=781 RMF=835
105
100
O
32 39 20
30
O
51
29 0
O
77
50
40
86 91
56 62 50
60
70
80
(replib) Benzeneacetic acid, α-oxo-, ethyl ester
90
122
135
150
164
178
100 110 120 130 140 150 160 170 180 190
105
100
50 77
43 65 0
60
91
122
148
90
120
150
180
210
240
270
300
330
360
(Text File) Component at scan 5712 (41.974 min) [Model = +105u, -51u] in D:\APRICOL KERNEL.D\DATA.MS
105
100
50 77 43 0
65
91
64
91
122
148 139 122
51 77 50
100
105 60
90
120
150 180 210 240 Head to Tail MF=737 RMF=861
270
300
330
360
105
100
O
O O
50
77
NH
NH
O O
O
51 0
64 60
91
122 139
90
120
150
(mainlib) Pentanediamide, N,N'-di-benzoyloxy-
180
210
240
270
300
330
360
105
100
50 77 43 51 57
73 83
0
40
60
80
122
96 100
120
148 140
160
180
200
220
240
260
280
300
(Text File) Component at scan 5714 (41.986 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
105
100
50 43
77 51 57
73
0
83
122
96
148 299
69
51
77
50
100 40
60
80
105 100 120 140 160 180 200 220 Head to Tail MF=639 RMF=857
260
280
240
260
280
300
105
100
F
F
F F 50
77 51
0
240
40
F N
F
O
69 60
O
299 80
100
120
140
160
(mainlib) N-Benzyloxy-2,2-bis(trifluoromethyl)aziridine
180
200
220
300
105
100
50 77 51 43
0
59 65 20
30
40
50
60
73 70
96
82 86 80
90
111
100
110
122 120
151 159 130
140
150
160
170
(Text File) Component at scan 5715 (41.991 min) [Model = +105u] in D:\APRICOL KERNEL.D\DATA.MS
105
100
50
77 43
51 59 65
0
31
73
96
8286
111
122
151 159 164
51
77
50
100 20
30
40
50
60
105 70 80 90 100 110 120 Head to Tail MF=810 RMF=950
130
140
150
160
170
105
100
O O 50
0
O
77 51
31 20
30
164 40
50
60
70
(mainlib) Ethanone, 2-(formyloxy)-1-phenyl-
80
90
100
110
120
130
140
150
160
170
105
100
50 43 45 51 57 53 63 0
40
50
60
97 79 82 87 92 99 72 70
80
90
110 121 129 136
100
110
120
130
166
140
150
160
170
178 180
190
(Text File) Component at scan 5721 (42.032 min) [Model = +105u] in D:\APRICOL KERNEL.D\DATA.MS
105
100
50
43 45 51 57 63
0
72
79
78.0335
87 92
97
110
121 129 136
166
178
96.0442
50
100 40
50
60
70
80
105.0446 90 100 110 120 130 140 Head to Tail MF=612 RMF=841
150
160
170
180
190
160
170
180
190
105.0446
100
OH H2N
N
50 N
0
78.0335 40
50
60
70
80
96.0442 90
100
110
120
130
(nist_msms) 2-Pyridylamidoxime [M+H-H3ON]+ HCD 12V P=105
140
150
100
43
105 61 50
55
41
121
51 53
71 68 59
0
40
50
60
70
79 81
110 85 89
80
126
99
144
94
90
136 100
110
120
130
140
150
160
(Text File) Component at scan 6470 (47.197 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
100
43 105 61
50 55
41
51
71
79
59
85
0
89 94
110
99
121 126 136
144
121.0
50
100 40
50
60
70
105.0 80 90 100 110 120 Head to Tail MF=556 RMF=731
140
150
160
130
140
150
160
105.0
100
F
50 F
0
130
O
NH F
O 121.0
40
50
60
70
80
90
100
(nist_msms) Benfluorex [M+H-C10H12F3N]+ IT 35% P=149.1
110
120
43
100
105 61 50 57 79 85
74
99
110
121 144
0
10
20
30
40
50
60
70
80
90
100 110 120 130 140 150 160 170 180
(Text File) Component at scan 6472 (47.211 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
43
100
105
61 50
57 74
0
18
79
85
99
73 27
53
81 87
60
44
99
110
110
121 144 155 126
41
50
68
100 10
20
30
40
50
105 60 70 80 90 100 110 120 130 140 150 160 170 180 Head to Tail MF=525 RMF=555
105
100
O 68 50 27 0
OH
41 44
20
81 87
53 73
18 10
OH
60
30
40
50
(mainlib) Cyclopentylmalonic acid
60
70
80
90
99
110
126
O 155
100 110 120 130 140 150 160 170 180
61
100 43
55
105
50 77
51
85
74
101
126 122 133
0
40
50
60
70
80
90
100
110
120
130
194 140
150
160
170
180
190
200
(Text File) Component at scan 6685 (48.681 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
100
61
43
55
50
105 77 74
51
85
101
126 133
0
194
143.0345
50 126.0104 100 40
50
60
70
80
108.0681 90 100 110 120 130 140 Head to Tail MF=470 RMF=863
150
160
170
180
190
200
108.0681
100
NH2 126.0104
H2N
50
0
Cl
143.0345 40
50
60
70
80
90
100
110
120
130
140
(nist_msms) 4-Chlorobenzene-1,2-diamine [M+H]+ IT-FT 35% P=143
150
160
170
180
190
200
77
100 43
57 50
60
122 97 91
53 67
84
64 0
30
40
50
106
73
60
70
80
144
126 133
90
158
171 193
100 110 120 130 140 150 160 170 180 190 200
(Text File) Component at scan 6842 (49.762 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
77
100 43 57 50
60 53
122 67
91
73
0 70
84
77 85
106 144
126 133 91
57
40
97
136 105 113 122 128 100
158
149
171
193
172
50
100 30
43 40 50
60
70
80
90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=445 RMF=490
43
100
NH
NH
HN
NH
50 40 0
30
40
57
50
60
O NH 100 128 85 70 91 105 113 122 77 136 149 70
80
90
NH
O 172
100 110 120 130 140 150 160 170 180 190 200
(mainlib) 1,2,4-Triazino[5,6-E][1,2,4]-triazine-3,6-dione, hexahydro-
43
100
55
73
50
85 110 126
78 95
0
30
60
90
120
150
180
210
240
270
300
330
(Text File) Component at scan 6946 (50.484 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
43
100
55
73
50
85 78
110 126 95
0 85 97
18
126
144 164 182
261
212
110 50
29 43
60
100
73 30
60
90
120 150 180 210 Head to Tail MF=494 RMF=494
270
300
330
73
100 43
OH
60
OH O OH
29
50 18
85 97 30
(mainlib) Melibiose
60
90
126 120
OH
O OH
110 0
240
144 164 182 150
180
212 210
OH OH
O
OH
261 240
270
300
330
100
43
77 51 121
50
60
91
71
84
0
60
90
120
150
180
210
240
270
300
330
360
390
420
(Text File) Component at scan 7606 (55.032 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
100
43
51
77 121
50 60
71
91 84
0 57
149 167
91 85
224
136
255
279
309
397 428
42 50
100 60
90
121 120
150
180 210 240 270 300 Head to Tail MF=504 RMF=512
330
360
390
420
121
100
O
50 42
0
57
60
85 91 90
136 149 167 120
150
180
224 210
255 240
279
270
309 300
HN N N N N O OH NH OH O 330
(mainlib) Adenosine, N(6)-4-methoxybenzyl-4'-N-ethylcarbamoyl-4'-dehydroxymethyl-
360
428 397 390
420
100
43
50
61 77
121
105 84
47
71 80
0
40
60
126 110
91
135
94
80
100
120
149
140
200 160
180
200
220
240
260
(Text File) Component at scan 7808 (56.424 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
100
43
61
50
77 84
47
80
121
105
126
110
91
135
149
200
0 84.0807
105.0448
50
100 40
60
80
100
121.0649 120 140 160 180 Head to Tail MF=469 RMF=716
200
220
240
260
240
260
121.0649
100
O N 50 84.0807 0
40
60
80
O
105.0448
100
120
140
160
180
200
(nist_msms) 4-Methoxy-α-pyrrolidinopentiophenone [M+H]+ HCD 47V P=262.2
220
206
100
43 192 50 105 117 73
58
133
91 85
163 0
40
60
80
100
120
140
160
180
200
220
240
260
280
300
(Text File) Component at scan 8224 (59.296 min) [Model = +206u, -191u] in D:\APRICOL KERNEL.D\DATA.MS
206
100
43
192
50
105 73
58
91
117
133 163
0 40
65 56
77
147 162 176 191
240
206 120 140 160 180 200 220 Head to Tail MF=496 RMF=534
240
91 105
135 121
50
100 40
60
80
100
260
280
300
206
100
O
O N
N 50
40 0
40
56 65 60
77 80
121 135
91 105 100
120
O 147 162 176 191
140
160
(mainlib) Benzene,1-methoxy-4-[di(4-morpholyl)methyl]-
180
200
240 220
240
260
280
300
206
100
43 192 50 105 58
73 69
117
91 79 85
133
98
143
49 0
163 175
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
(Text File) Component at scan 8224 (59.296 min) [Model = +206u] in D:\APRICOL KERNEL.D\DATA.MS
206
100 43
192
50
0
79 85
49 33
41
53
105
73
58
67
91
94
78
117
98 109
121
133
133
143
163 175
150 165
178
192
235
50
100
206 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 Head to Tail MF=485 RMF=537
206
100 HO N
50
0
33
41
53
67
78
94
N
NH 109
121
O 133
165 150
178
192
235
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
(mainlib) Pyrazolo[3,4-b]pyridin-6-one, 1-(1-ethylpropyl)-3-hydroxy-4-methyl-1,7-dihydro-
191
100
50
57 42 0
20
30
40
206 77
62 68 50
60
70
80
91
103 113
128
147
163
90 100 110 120 130 140 150 160 170 180 190 200 210 220
(Text File) Component at scan 8228 (59.321 min) [Model = +191u] in D:\APRICOL KERNEL.D\DATA.MS
191
100
50 57 77 62 68
42 0
29
41
51 60
88 96 103 113 91
74
107 115
206
128
147
163
128
147
163 175
57
206
50
100 20
30
40
50
60
70
191 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 Head to Tail MF=797 RMF=818
191
100 OH
50 206
57 0
20
29
41
30
40
65 74
51 50
60
(replib) 2,4-Di-tert-butylphenol
70
91 80
107 115
128
147
163 175
90 100 110 120 130 140 150 160 170 180 190 200 210 220
191
100
50
77 42 0
40
206
57 71 50
60
70
88 80
90
128 134
107
163
100 110 120 130 140 150 160 170 180 190 200 210 220
(Text File) Component at scan 8228 (59.321 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
191
100
50 57
42
77 71
88
206
128
107
163
0 206.1
50
100 40
50
60
70
80
191.1 90 100 110 120 130 140 150 160 170 180 190 200 210 220 Head to Tail MF=962 RMF=962
191.1
100 S N
50
Cl
N 206.1 0
40
50
60
70
80
90
100 110 120 130 140 150 160 170 180 190 200 210 220
(nist_msms) Chlorpromazine [M+H]+=>239.1=>206.1 IT 35% P=206.1
191
100
50
206
77
61 41 50 0
40
50
105
69 74 60
70
89 80
90
120
135
145 154 163
179
100 110 120 130 140 150 160 170 180 190 200 210 220
(Text File) Component at scan 8232 (59.349 min) [Model = +206u, -175u] in D:\APRICOL KERNEL.D\DATA.MS
191
100
50 41
50
206
77
61
69 74
105
89
0
114
126 135 145 154 163
179
138.1 152.1 165.1
206.1
179.1 50
100 40
50
60
70
80
191.0 90 100 110 120 130 140 150 160 170 180 190 200 210 220 Head to Tail MF=748 RMF=821
191.0
100 N N
S N
N N
50
N
S 179.1
0
138.1 152.1 165.1 40
50
60
70
80
90
206.1
100 110 120 130 140 150 160 170 180 190 200 210 220
(nist_msms) Thieno[2,3-d]pyrimidine, 6-ethyl-4-[4-(1,3,4-thiadiazol-2-yl)-1-piperazinyl]- [M+H]+=>206.1 IT 35% P=206.1
191
100
50 61 43
206 77 55 50
0
20
30
40
50
105 89
67
60
70
80
101 110 122 144 132
161
176
90 100 110 120 130 140 150 160 170 180 190 200 210 220
(Text File) Component at scan 8235 (59.370 min) [Model = +191u, -192u] in D:\APRICOL KERNEL.D\DATA.MS
191
100
50
61 43
0
27
39
51
206
77
55
89
67 63
77
91
105
122 132 144
103 115
161
135 147
163
176 178
50
100 20
30
40
50
60
70
206 191 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 Head to Tail MF=552 RMF=559
191
100
206 O
50 O
0
27 20
30
39
51
40
50
77
63 60
70
80
91
103 115
O 135 147
163
178
90 100 110 120 130 140 150 160 170 180 190 200 210 220
(mainlib) 1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-3-methyl-
191
100
50 61 206
43
77
55
88
67 74 0
40
50
60
70
80
90
105 101 110
121
135 144 151 161 168 176
100 110 120 130 140 150 160 170 180 190 200 210 220
(Text File) Component at scan 8235 (59.370 min) [Model = +191u] in D:\APRICOL KERNEL.D\DATA.MS
191
100
50
61 43
206
77 74 67
55
88
105
121
0
135 144151 161 168 176 162.0546
206.0803
50
100 40
50
60
70
80
191.0572 90 100 110 120 130 140 150 160 170 180 190 200 210 220 Head to Tail MF=697 RMF=781
191.0572
100 OH O 50
O 0
40
50
60
70
80
N 90
162.0546
206.0803
100 110 120 130 140 150 160 170 180 190 200 210 220
(nist_msms) 6,7-Dimethoxyquinolin-4-ol [M+H]+ IT-FT 35% P=206.1
43
100
57
50
121
61 51
0
20 30 40
71
50 60
77 81
70 80
89
97 105 126
136
191
154
180
200
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
(Text File) Component at scan 8345 (60.129 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
43
100
57
50
61
121 71 77 85
0 57
69
28 50
77
86
97 105 96
126 136
154
180
191
200
129 141
105
43
100 20 30 40
50 60
121 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 Head to Tail MF=471 RMF=554
121
100
OH
43
50 28
57 0
20 30 40
50 60
69
77
70 80
86
96
105
129 141
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
(mainlib) Benzenemethanol, α-(1-ethenylpentyl)-α-methyl-
100
41 105
73 60
50
87 122 142 167
0
60
90
120
150
180
210
240
270
300
330
360
390
(Text File) Component at scan 8792 (63.209 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
100
41 105
73 60
50
87
122 142
167
0 167
202
252
396
279
149 50
100
105 60
90
120
150 180 210 240 270 Head to Tail MF=484 RMF=687
300
330
360
390
105
100
O 50 149
O 167
0
60
90
120
150
180
202 210
252 240
279 270
O
O 396
300
330
360
390
(mainlib) Cycloprop[a]indene-1-carboxylic acid, 6-benzoyl-1-formyl-1,1a,6,6a-tetrahydro-6a-phenyl-, methyl ester
77
100
61 107 41 50
121
44 51 58 69 74
80
97 180
86
54
127
94 0
40
50
60
70
80
90
100
110
120
130
144 140
150
160
170
180
190
200
(Text File) Component at scan 8986 (64.549 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
77
100 61
107 41
121
50 51 58 54
69
74 80
0
97 86
127
94
93.0351
180
144
194.0777
121.0301
107.0508
50
100 40
50
60
77.0402 70 80
90 100 110 120 130 140 Head to Tail MF=589 RMF=871
150
160
170
190
200
77.0402
100
H 50
0
180
O
107.0508
40
50
60
70
80
90
100
O
OH 194.0777
121.0301
93.0351 110
NH2
120
(nist_msms) O-Benzyl-L-serine [M-H]- HCD 36V P=194.1
130
140
150
160
170
180
190
200
107
100
50
45 79 42
53 58
0
20
30
40
50
60
69
76
97 85 91
66
70
121
102
80
90
165
130 137
113
180
194
100 110 120 130 140 150 160 170 180 190 200
(Text File) Component at scan 9119 (65.465 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100
50
45 42
0
27
53
58
55
39
79 76 85 69
67
79
97 102
93
100
113
107
121 123
165
130 137 137
153
180
194
168
50
100
45 20
30
40
50
60
70
80 90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=448 RMF=486
45
100
50
0
27 20
30
39 40
67
55 50
60
70
79 80
93 90
100
107
123
137
O 153
O 168
100 110 120 130 140 150 160 170 180 190 200
(mainlib) Methane, [(1-ethynylcyclohexyl)oxy]methoxy-
79
100
107
50 51 44 57 68 0
0
10
20
30
40
50
60
90
74
70
151 138 147
121 80
90
100
110
120
130
140
150
160
(Text File) Component at scan 10329 (73.807 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
79
100
107
50 44
51 57
89
68 0
4
16
29
39
44
63
121
151
138
118
90
151
51
50
79 100 0
10
20
30
40
107 50 60 70 80 90 100 110 Head to Tail MF=725 RMF=829
120
130
140
150
107
100 79
OH NH2
50
0
160
16
4 0
10
20
(mainlib) Mandelamide
44
29
39
30
40
O
51 90
63 50
60
70
80
90
151
118 100
110
120
130
140
150
160
107
100
50
60
43
63
46 0
40
50
60
69
73 92
70
80
90
111 100
110
124 120
138 130
140
149 150
160
(Text File) Component at scan 10401 (74.308 min) [Model = +106u] in D:\APRICOL KERNEL.D\DATA.MS
107
100
50 60
43
65
0
69 73
92
111
124
138
149
124.0721 50
100 40
50
60
70
107.0487 80 90 100 110 120 Head to Tail MF=858 RMF=969
130
140
150
160
150
160
107.0487
100
NH2 HO 50 124.0721 0
40
50
60
70
80
90
100
(nist_msms) 2-Amino-m-cresol [M+H]+ IT-FT 35% P=124.1
110
120
130
140
107
100
77
50
51 90
56 45 0
30
40
63 50
60
151
69
97
83
70
80
90
138
116 123
164
175
190
100 110 120 130 140 150 160 170 180 190 200
(Text File) Component at scan 10695 (76.333 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100
77
50 51 45 0
31 39 45
56
51 56
90
63 69 63
97
83
117
91
74
138
116 123
133
151 147
164 162
175
190
180
50 79
100 30
40
50
60
70
107 80 90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=526 RMF=638
107
100
OH
OH 79 O
50
0
31 39 45 30
40
51 56 50
63
60
74 70
91 80
90
117
133
147
162
180
100 110 120 130 140 150 160 170 180 190 200
(mainlib) 3-Hydroxy-2-methyl-3-phenyl-propionic acid
107
100
79 50
51 63
41
73
91
68 0
40 50 60
100
70 80
122
151
164
210
237
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
(Text File) Component at scan 10787 (76.968 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100
79 50 51 41 0
63 73
91
100
122
151
164
210
237
51.0225
79.0537 50
100 40 50 60
70 80
107.0486 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 Head to Tail MF=624 RMF=816
107.0486
100
NH
O O
S
O
50 79.0537
0
51.0225 40 50 60
70 80
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
(nist_msms) Ethiofencarb sulfoxide [M+H]+ HCD 43V P=242.1
107
100
50
77 57
44
63 0
10 20 30
40 50
60 70
137
116
74 88
97
151
126
165
182
210
80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
(Text File) Component at scan 10897 (77.726 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100
50 77
57
44 0 18
44
51
116
88 97
63 63
91 79
118
126
137
151
165
182
210
137
107
50
100
30 10 20 30
40 50
60 70
80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 Head to Tail MF=577 RMF=691
30
100
NH2 HO 50
18 0
10 20 30
44
51
40 50
(replib) Phenylethanolamine
79 63 60 70
91
107
118
137
80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
107
100 79
50
51 60 57 74
45
89
69 83
0
10
20
30
40
50
60
70
80
117
96
136 144
195
90 100 110 120 130 140 150 160 170 180 190 200
(Text File) Component at scan 10964 (78.190 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100
79
50 51 60 45 0
18
29
69
39 44
74 83
89
117
96
136
89
63
136 144
195 152
51 50
107
100 10
20
30
40
50
60
79 70 80 90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=710 RMF=816
79
100
O HO 107
50
OH
51
0
18 10
20
29
39 44
30
40
(replib) Mandelic acid
63 50
60
89 70
80
135
152
90 100 110 120 130 140 150 160 170 180 190 200
107
100
79 50
43 51 0
10 20 30
40 50
57 62
89
74
60 70
117
131
147
210
80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
(Text File) Component at scan 11064 (78.874 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100
79 50 43 51 57 0
15
29
41 51
89
65 65
117
131
115 127
91
147 147
210 161
178
50 79
100 10 20 30
40 50
107 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 Head to Tail MF=722 RMF=798
107
100
HO 79 50
0
29
41 51
10 20 30
40 50
15
65 60 70
(mainlib) Benzenemethanol, α-pentyl-
83
91
115 127
147
161
178
80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
79
100
107
50
43 51 60 57 87 0
97
128 137
151 220
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
(Text File) Component at scan 11184 (79.701 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
79
100
107 50 43 51 60 87 97 0
17 27
63 71
39
128 137 129
91
151 220 147
51 50
100
79
107 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 Head to Tail MF=620 RMF=675
107
100
OH N 79
50 51 0
17 27
39
63 71
91
129
147
10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
(replib) Benzenepropanenitrile, β-hydroxy-
107
100
77 79 50
43 57 74 81
41
86
64 0
40
50
60
89
70
80
90
151
113 121 130
99 100
110
120
130
140
150
182 160
170
180
190
(Text File) Component at scan 11268 (80.280 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100 77 50 43
57
41
74 81
64
0
89
151
113 121 130
99
182
50
79.0 100 40
50
60
70
80
107.0 90 100 110 120 130 140 Head to Tail MF=749 RMF=977
150
160
180
190
180
190
107.0
100 79.0
O O
50
S O O
O 0
170
40
50
60
70
80
90
100
110
120
130
(nist_msms) Tribenuron-methyl [M+H]+=>199.0=>135.0 IT 35% P=135
NH
140
O
N N
150
N N
160
170
79
100
107 50
51 57 41 0
40
54 50
61
60
73 69
84 89
70
80
90
101 100
117 110
120
127 130
138 140
194
177 150
160
170
180
190
200
(Text File) Component at scan 11411 (81.267 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
79
100
107 50 51
57 54
41 0
41
73
84 89
65
101
117
127
120
91
138
177
194
138
51 50 79 100 40
50
60
70
80
107 90 100 110 120 130 140 Head to Tail MF=639 RMF=757
150
160
170
180
190
200
190
200
107
100
OH
79
HO
50 51 0
40
91
65
41 50
60
70
(replib) 1,2-Ethanediol, 1-phenyl-
80
90
138
120 100
110
120
130
140
150
160
170
180
107
100
79 50 77
43
51 53
57
75 61
86
67 0
40
50
60
70
80
93 97 90
100
130 126 134
113 110
120
130
151 140
150
177 160
170
180
190
(Text File) Component at scan 11422 (81.346 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100
79 50
77 43
51 57
61
0
75 86 93 97
67
130
113
93.1
138
151
177
118.0
50 107.1 100 40
50
60
70
79.1 80
90 100 110 120 130 140 Head to Tail MF=672 RMF=801
150
160
170
180
190
79.1
100
F
107.1
O
F
F
50
0
40
50
60
70
80
90
O
118.0
93.1 100
110
120
130
140
150
(nist_msms) 2-Trifluoromethyl-2'-methoxychalcone [M+H-C9H7F3]+ IT 35% P=135
160
170
180
190
107
100
79 50
51 43
57 61
86
67 0
20
30
40
50
60
70
80
97
90
113
130 126 134
151
177
100 110 120 130 140 150 160 170 180 190
(Text File) Component at scan 11422 (81.346 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100
79 50
43 0
27
39
51 57 86 51
63
97 91
73
113 115
130 128
138
151
177
148
50 79
100 20
30
40
50
60
107 70 80 90 100 110 120 130 140 150 160 170 180 190 Head to Tail MF=668 RMF=735
107
100
HO 79 50
0
27 20
30
39
51
40
50
63 60
73 70
(mainlib) Benzenemethanol, α-2-propenyl-
91 80
90
115
128
148
100 110 120 130 140 150 160 170 180 190
100
107
79
77
50
43
60 57 53
0
40
50
63 60
90
71
70
86 80
101 119
90
100
110
166
131 138
120
130
140
150
160
170
180
(Text File) Component at scan 11452 (81.552 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
79
100
77
50 43
60 53
63
71
86
0
90
119
93.2
166
131 138
107.1
50
100 40
50
60
70
79.1 80
90 100 110 120 130 Head to Tail MF=683 RMF=757
140
150
160
170
180
79.1
100
O
50
0
O
N 107.1
93.2 40
50
60
70
80
90
100
110
O 120
130
(nist_msms) Methylenedioxypyrovalerone [M+H-C8H15ON]+ IT 35% P=135
140
150
160
170
180
107
100 77 79
50
43
51
57 63
54 0
40
50
60
74 71
89 82
70
80
92 90
136 142 147
116
101 100
110
120
130
140
150
160
(Text File) Component at scan 11522 (82.031 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100 77
50 43
51
57
0
45
74
63
54
82
59
89
136 142 147
116
101
91 89
61 50 77
100 40
50
60
70
107 79 80 90 100 110 120 Head to Tail MF=683 RMF=850
79
100
130
140
150
160
150
160
107 OH OH
77 50 61 89 0
59
45 40
50
60
70
80
90
100
(nist_msms) 4-Methylcatechol [M+H-H2O]+ QQQ 12V P=107
110
120
130
140
77
100
79
107
50
74 42
51 56 62
0
40
50
60
70
86
70
80
91 97 95 90
117 123 104
100
110
120
131 130
146 152 159 140
150
160
170
(Text File) Component at scan 11533 (82.110 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
77
100
107 50 74 42
51 56 62
86 91 97 104
70
0
117 123
93.1
131
146 152 159
120.1
50 107.1 100 40
50
60
70
79.1 80 90 100 110 120 Head to Tail MF=650 RMF=809
130
140
150
160
170
160
170
79.1
100
O 107.1 N
50
0
120.1
93.1 40
50
60
70
80
90
O
100
110
120
130
140
150
(nist_msms) Methanone, (2-methoxyphenyl)(1-pentyl-1H-indol-3-yl)- [M+H-C13H17N]+ IT 35% P=135
107
100
79
77
50
41 0
20
30
40
47
55
50
60
70
80
91
101
90
100
117 110
120
131 130
151 140
150
160
170
(Text File) Component at scan 11577 (82.413 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100 79 77
50
41 47
0
27
39 43
91
55 63 67 74 51 56
117
101
115
91
131
151
128
77 79
50
100 20
30
40
50
60
107 70 80 90 100 110 120 Head to Tail MF=745 RMF=831
130
140
150
160
170
150
160
170
107
100
OH
79
50
77 0
27 20
30
39 43
51 56 63 67 74
40
50
60
(replib) 2-Methyl-1-phenylbut-3-en-1-ol
70
91 80
90
115 100
110
120
128 130
140
107
100
77
50
74
60 43
89
0
40
50
60
70
80
137 97
82 90
116
131
165
144
177
196
100 110 120 130 140 150 160 170 180 190 200 210 220
(Text File) Component at scan 11683 (83.145 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100 77 50 74
60
43
82 0
56 63 69
44
89
97
116
137
144
115 124131 139
83 91
152
165
177
196
165
178
197
214
51 50 79 100 40
50
60
70
80
107 90 100 110 120 130 140 150 160 170 180 190 200 210 220 Head to Tail MF=614 RMF=667
107
100
OH
79
OH
50 51 0
44 40
56 63 69 50
60
70
83 91 80
90
115 124131 139
152
165
178
197
214
100 110 120 130 140 150 160 170 180 190 200 210 220
(mainlib) 1,2-Ethanediol, 1,2-diphenyl-, (R*,R*)-(±)-
107
100
77
50
60
74
43
89
0
20
30
40
50
60
70
80
137 97
82
116
131
144
165
177
196
90 100 110 120 130 140 150 160 170 180 190 200 210
(Text File) Component at scan 11683 (83.145 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100 77 50 60
43
74 82
0 30
63 69 74
39
89 90
97
116
97
118
51 58
137
165 148
137
177
196
165
50
79
100 20
30
40
50
60
70
107 80 90 100 110 120 130 140 150 160 170 180 190 200 210 Head to Tail MF=610 RMF=650
107
100
79
OH NH
50 30 0
20
30
O
51 58 39 40
90
63 69 74 50
60
70
80
97
118
137
148
165
90 100 110 120 130 140 150 160 170 180 190 200 210
(mainlib) Benzeneacetamide, α-hydroxy-N-methyl-
107
100
79
50
77
60 57 43
0
48 40
52 55
50
64 60
82 70
80
89 96 90
103 111
100
110
145
125 120
130
140
150
168 176 160
170
180
190
(Text File) Component at scan 11728 (83.455 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100 79 50 77
60 43 48
0
52
82 89 96 103 111
64
145
125
168 176
79.1 50
100 40
50
60
70
80
107.1 90 100 110 120 130 140 Head to Tail MF=757 RMF=884
150
160
170
180
190
180
190
107.1
100
O O 50 79.1 0
40
50
60
70
80
N 90
100
110
120
130
(nist_msms) 4-Oxo-4-(3-pyridyl)butanal [M+H]+=>136.0 IT 35% P=136
140
150
160
170
79
100
107
77
50 51 73 43 47
60
49 0
40
137
56
50
82 86 91 60
70
80
90
144
113 119 100
110
120
130
140
167 150
160
170
182 180
190
(Text File) Component at scan 11779 (83.807 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
79
100
107 77
50 51 43 47
73 56
60
82 86 91
0
137
113 119
95.1
144
167
182
120.1
50
79.1
100 40
50
60
70
100
80
107.1 90 100 110 120 130 140 Head to Tail MF=597 RMF=817
150
160
170
180
190
107.1
79.1
O NH 50
O
S NH
O O O
0
120.1
95.1 40
50
60
70
80
90
100
110
120
130
140
(nist_msms) Cyprosulfamide [M+H-C3H7NO2S]+=>135.0 IT 35% P=135
150
160
170
180
190
107
100
50 77
51 41 0
40
57 60
71
90 97
116
85 50
60
70
80
90
124
149
194
100 110 120 130 140 150 160 170 180 190 200 210
(Text File) Component at scan 11968 (85.111 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100
50
77 41
51 57
71
85
0
90 97
116 124
149
194
119.0601 79.0538
50
100 40
50
60
70
80
107.0489 90 100 110 120 130 140 150 160 170 180 190 200 210 Head to Tail MF=607 RMF=750
107.0489
100
HO N N
50 N 79.0538 0
119.0601 40
50
60
70
80
90
100 110 120 130 140 150 160 170 180 190 200 210
(nist_msms) 2-(2-Hydroxy-5-methylphenyl)benzotriazole [M+H-C6H5N3]+ HCD 9V P=107
107
100
79
50
69
51 0
20
30
40
89
57
43
101
50
60
70
80
131
151 145
167
200
182
90 100 110 120 130 140 150 160 170 180 190 200 210
(Text File) Component at scan 12077 (85.860 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100
79
50 43
51
57
0 27
39
89
69
131
73
45 53
123
65
137
151
167
200
182
152
50 91
79
100 20
30
40
50
60
70
107 80 90 100 110 120 130 140 150 160 170 180 190 200 210 Head to Tail MF=622 RMF=677
107
79
100
91
OH
50 27 0
20
30
39 40
O 65
45 53 50
123
73 60
70
80
137
152
90 100 110 120 130 140 150 160 170 180 190 200 210
(mainlib) Cyclopentanecarboxylic acid, 3-ethenyl-2-methylene-
107
100
79
50
60 43 73
51
85
116 126
98 0
20 30 40
50 60
70 80
144
159
177
200
213
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
(Text File) Component at scan 12138 (86.281 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100 79
50 60 43 51 0 27
41
55
73
85
116 126
92 98
85
69
117
91
133
144
159 159
200 213 206
177 175
50 79
100 20 30 40
50 60
107 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 Head to Tail MF=635 RMF=681
107
100
OH
O
N
O
79 50
27 0
41
20 30 40
55 50 60
69
91 85
70 80
117
133
159
175
206
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
(mainlib) Benzenemethanol, α-(2-nitropentyl)-
107
100
50
75
45
55
41 0
40
58 50
60
89
70 67
86
70
80
90
130
97
137
126 100
110
120
130
151
140
150
164 160
187
170
180
190
200
(Text File) Component at scan 12354 (87.774 min) [Model = +106u] in D:\APRICOL KERNEL.D\DATA.MS
107
100
50 75 45
55
89
70
0
86
130
97
137
151
164
187
79.0
50
100 40
50
60
70
80
107.0 90 100 110 120 130 140 Head to Tail MF=609 RMF=882
150
160
170
180
190
200
190
200
107.0
100
O N H2N
50
O N
NH
NH
NH N
O O
0
HO
79.0 40
50
60
70
80
90
100
110
120
130
140
(nist_msms) Folic acid [M+H-C6H5N5]+=>176.0=>133.9 IT 35% P=133.9
150
160
HO 170
180
107
100
79
50
60
44 0
40
51 55 50
72 60
70
87 80
98
144
153
182
225
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
(Text File) Component at scan 12544 (89.084 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100 79 50 60 44 51
72
87
0
98
144 153
182
225
79.0541 50
100 40
50
60
70
80
107.0491 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 Head to Tail MF=773 RMF=923
107.0491
100
OH 50 79.0541 O 0
40
50
60
70
80
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
(nist_msms) 2-Methoxy-5-methylphenol [M+H-CH4O]+ HCD 7V P=107
107
100
77
50
51 57 61
44
73
47 65 0
84 92 99
116
130
151 165 177
200
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
(Text File) Component at scan 12707 (90.207 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100 77 50 44
51 57
73 65
0 39
91
57 63
130
151
165 177 169 184 115 128 141 152 116
200 200
51
50
100
84 92
79
107 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 Head to Tail MF=601 RMF=686
107
100
Cl
79 50 39 0
51 57 63
91
115 128 141 152
169 180
OH 200
30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
(mainlib) 2-Chloro-5,5-dimethyl-1-phenyl-3-hexen-1-ol
76
100 51
47
57
106 50 70
118
97 94
62 64
109
54
146 124
113 0
40
50
60
131
70
80
90
100
110
120
159
136
130
140
184 150
160
170
180
190
(Text File) Component at scan 12925 (91.710 min) [Model = +76u] in D:\APRICOL KERNEL.D\DATA.MS
76
100
51 47
57 106
50 62
70
118
97
131
109
54
136
0
146
159
144.0459
184 174.0565
50 159.0330 100 40
50
60
70
80
131.0380 90 100 110 120 130 140 Head to Tail MF=418 RMF=552
150
160
170
180
190
131.0380
100
159.0330
O 50 O 0
N
OH 174.0565
144.0459 40
50
60
70
80
90
100
110
120
130
140
150
160
(nist_msms) 2-Hydroxy-7-methoxyquinoline-3-carbaldehyde [M-H-CO]- HCD 29V P=174.1
170
180
190
107
100
77
50 57
43 0
20
30
40
73 89
51
85
50
60
70
80
95 90
118
151 132 142
159
177
100 110 120 130 140 150 160 170 180 190
(Text File) Component at scan 13060 (92.641 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100 77 50 57 43
89
51
0 28
73
43 51
95 63 70
91
118
132 142
118
132
151 159
177
149 177
50
79
100 20
30
40
50
60
107 70 80 90 100 110 120 130 140 150 160 170 180 190 Head to Tail MF=618 RMF=684
107
100
O HN
79
50
O 177
28 0
20
30
43 51 40
50
91
63 70 60
70
80
(mainlib) 2-Oxazolidinone, 4-methyl-5-phenyl-
90
118
132
149
100 110 120 130 140 150 160 170 180 190
107
100 79
60
57
50
73 43
130
51
194
69 85
114
99 0
20
40
60
80
100
124 135
120
144
159 180
140
160
204
180
200
220
240
(Text File) Component at scan 13218 (93.728 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100
79
60
57
50
43
73 130
51 85
0
39
50
60 70 51 74
30
99
194
124 135 144
159
180
146 155 164
118
88
204 192
130
209 221
237
79
100 20
114
40
60
107 100 120 140 160 Head to Tail MF=454 RMF=498
80
180
200
220
240
107
100
OH NH
79
30
50
O O
O
0
39 20
40
51
74 60
130
88
60 70 80
118 100
120
192
146 155 164 140
160
(mainlib) 2-[(2-hydroxy-2-phenylacetyl)amino]-acetic acid, ethyl ester
180
200
209 221 220
237 240
79
100
107
60 50
51 45 131
91
115
99 0
40
60
80
100
120
144 140
161
180 193
160
180
200
220
240
260
280
(Text File) Component at scan 13233 (93.832 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
79
100
107
60
50 51
91
115
99
0
115 61
131
144
133 146
161
180 193 191 203 176 163
221
239
220
240
270
102
73
57 50
43 108 79
100
91 40
60
80
100
120 140 160 180 200 Head to Tail MF=622 RMF=632
260
280
91
100 79
O
108 50
43
O 57 61
0
73
HO
102 115
40
60
80
(mainlib) 3-O-Benzyl-d-glucose
100
120
133 146 140
163 176 160
180
OH
OH OH 191 203 200
221
239
220
240
270 260
280
77
100 43 60
50
97 117 0
50
100
143 150
194 200
250
300
350
400
450
500
550
600
650
(Text File) Component at scan 13240 (93.882 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
100
77 43 60
50 97 117 143
194
0
50
100
100
79.0543 50 100
150
200
250 300 350 400 450 Head to Tail MF=597 RMF=744
500
550
600
650
500
550
600
650
79.0543 O NH
S H H HN NH O O
50
O NH
OH 0
50
100
150
200
250
300
350
400
(nist_msms) Prostaglandin A1-biotin [M+H]+ HCD 155V P=647.4
450
107
100 79
60
73
50 57
43 51
63 66
46 0
40
50
60
77
71
98
85 70
80
111 90
100
110
119 120
131 130
137 140
151 150
159 160
170
(Text File) Component at scan 13291 (94.234 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100
79 60
50
73 57
43 51
63
46
0
71 77
77.1
98
85
111
119
131 137
151
159
117.1 125.1 135.0
89.1
50
100 40
50
60
70
107.0 80 90 100 110 120 Head to Tail MF=549 RMF=746
130
140
150
160
170
107.0
100
O
50 77.1 0
40
50
60
70
80
O
89.1 90
117.1 125.1 135.0 100
110
(nist_msms) 4'-Methoxychalcone [M+H-C8H8]+ IT 35% P=135
120
130
140
150
160
170
107
100
60
79 50 75 47
57
42
88 117
65 0
20 30 40
50 60
70 80
194 131
151
177
208
221
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
(Text File) Component at scan 13367 (94.753 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100 60 79 50 47 42
75
57
88
117
65 0
27
39
45 51
59 65
115
131 129
151 145
177 161
194
208
221
177
73 50
79
100 20 30 40
50 60
107
88 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 Head to Tail MF=469 RMF=519
88
100
OH 79
50
107
73 0
27
39
45 51
20 30 40
S 115
59 65
50 60
70 80
129
145
161
177
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
(mainlib) 4-Hydroxy-2-methylthio-4-phenyl-1-butene
60
100
77 74 57
50
107
43
69 88 46 0
10
20
30
40
50
98
194 116 126 137 145
65 60
70
80
159
90 100 110 120 130 140 150 160 170 180 190 200
(Text File) Component at scan 13449 (95.324 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100
77 50
57
43
107 69
46
88
0
85
15
98 116 126 137 145
65 91
98
116
131
145
194 159 163
45
31
57
50
74 100 10
20
30
40
50
60 60
70 80 90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=530 RMF=627
60
100
OH 74 50
OH
57 31
10
O
45
15 0
HO
85 20
30
40
50
60
(mainlib) α-D-Glucopyranoside, methyl
70
80
91
98
116
131
145
O
OH 163
90 100 110 120 130 140 150 160 170 180 190 200
107
100
60
79
50 73 57 42
85
63 0
116
131
94 40
50
60
70
80
90
100
110
120
130
144 152 140
150
195 160
170
180
190
200
(Text File) Component at scan 13459 (95.393 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100 60 50
73
79
57
42
85
63 0 79.1
116
94
131
144 152
195
91.1
50
100 40
50
60
70
80
107.1 90 100 110 120 130 140 Head to Tail MF=582 RMF=795
150
160
170
180
190
200
160
170
180
190
200
107.1
100
N 50 HN 79.1 0
40
50
60
70
80
91.1 90
O O
100
110
120
130
(nist_msms) Zectran [M+H-C2H3NO]+=>135.0 IT 35% P=135
140
150
60
100
107 77
50 43
89 132 0
50
100
150
193 200
250
300
350
400
450
500
550
600
650
(Text File) Component at scan 13473 (95.487 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100
107 77 50
43 89
132
0
193 206.2648
50
100 50
107.0490 100 150
200
250 300 350 400 450 Head to Tail MF=535 RMF=757
550
600
650
600
650
107.0490
100
O
50
S
O P
NH 0
500
O
O
O
206.2648 50
100
150
200
250
300
350
400
(nist_msms) Fenamiphos sulfone [2M+H]+ HCD 181V P=671.2
450
500
550
60
100
77
50
107
43 57
47 86
51 0
40
50
60
70
80
90
194
144 116
130
100 110 120 130 140 150 160 170 180 190 200 210 220
(Text File) Component at scan 13591 (96.302 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100
77
50
43
107
57
47
86
0 88 47 50
57
42
100 40
50
60 60
98
116
130
116
131
194
144 163
144
177
208
73
70
80
90
100 110 120 130 140 150 160 170 180 190 200 210 220 Head to Tail MF=551 RMF=707
60
100
OH
50
O
42 47
57
HO
73 88
0
40
50
60
70
80
(mainlib) Ethyl α-d-glucopyranoside
90
98
HO O
OH 116
131
144
163
177
208
100 110 120 130 140 150 160 170 180 190 200 210 220
107
100
60 57 50 74 47 88 97 51 0
130
85
67
116
194 144
234
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
(Text File) Component at scan 13824 (97.905 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
107
100 60 57 50
74
47 51 0
29
41 51
65 71
116 84 91
119
130 134
194
144 149
234
164
57 79
50
100
88 97
67
107 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 Head to Tail MF=455 RMF=513
107
100
OH 50
0
79
29
41 51
57 65 71
84 91
119
134
149
164
20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240
(replib) 2,2-Dimethyl-1-phenyl-1-propanol
60
100
57 75 50 79 43 107 47
85 88
51 0
40
50
60
70
80
130
98
194 189
144
118
217
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
(Text File) Component at scan 13970 (98.914 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100
57
75
50
79
43
107
47
85
98
0 88
57 47
40
50
130 133
114
194
144 160
147
60 60
70
80
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 Head to Tail MF=576 RMF=629
60
100
O HO 50 57 40
50
O OH
73
47
0
217
178
73
50
100
93 101
118
60
88 70
(mainlib) Ethyl β-d-riboside
80
HO 93 101
114
133
147
160
178
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
60
100
57 75 50
43
10
20
30
40
50
116
88 97
51 0
107
85
60
70
80
131
159 151 163 173
194
205
90 100 110 120 130 140 150 160 170 180 190 200 210
(Text File) Component at scan 14045 (99.431 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100
57
75
50
85
43
107 97
116
131
98
116
131
0 15
31
87
43 57
50
100 10
20
30
40
50
60 60
151 144
159
194 205 193
173
163
73
70
80 90 100 110 120 130 140 150 160 170 180 190 200 210 Head to Tail MF=578 RMF=665
60
100
OH HO 50
OH
73
57
O 15 0
10
20
31 30
43 40
87 50
60
70
(mainlib) β-D-Glucopyranoside, methyl
80
98
116
131
144
163
O
OH 193
90 100 110 120 130 140 150 160 170 180 190 200 210
60
100
50
75 107 43
97
131
88 0
40
151
80
120
194 177 212
160
200
240
280
320
360
400
440
480
(Text File) Component at scan 14052 (99.480 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100
75
50
107 43
97
131
0 145 85 50
29
43
194
151 173
126
97 60
100
73 80
40
120
160 200 240 280 320 Head to Tail MF=555 RMF=568
440
480
440
480
HO OH HO OH O O OH HO O O OH HO O HO OHOH
60 29
97
43
85
126 145
0
400
73
100
50
360
40
(mainlib) Melezitose
80
120
173
160
200
240
280
320
360
400
73
100
43
107
47 60 50
79 117 57
87 98 130 135 150
0
40 50 60
70 80
159
237
177 191
207
222
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
(Text File) Component at scan 14192 (100.444 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
73
100 43
107
47 60 79
50
87
117 98
130 150
0
130
91 61 70
147
159
177
191
237
207
222
178
116 86
103
50
100
100
45 57 40 50 60
57 45
73 70 80
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 Head to Tail MF=495 RMF=552
73 HO O O
50 86
103 116
61 70 91 0
40 50 60
70 80
HO 130
147
HO 178
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
(replib) 2,5-Monomethylene-l-rhamnitol
60
100
43
73
50 79 107
116 130 151 0
30
60
90
120
165
150
264
237 180
210
240
270
300
330
(Text File) Component at scan 14323 (101.346 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100 43
73
50
79
107 116 130
0
18 97
151 165
113 131 145 163
264
237 191
85
50 29 43
60
100
73 30
60
90
120 150 180 210 Head to Tail MF=535 RMF=554
240
270
300
73
100 29 43
OH
HO 60
OOH
OO 50
18 30
60
OH
OH
85 97
0
330
90
OH 113 131 145 163 120
150
(replib) β-D-Glucopyranose, 4-O-β-D-galactopyranosyl-
OH
191 180
210
240
270
OH 300
330
60
100
50 73
43
0
40
57
50
60
88 98 79 85 91 70
80
90
108 117
130
145
194
159
212
100 110 120 130 140 150 160 170 180 190 200 210 220
(Text File) Component at scan 14441 (102.163 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100
50 73 43 51
0
57
79 78
43 57
50
100 40
50
60 60
88 87
98
108 117
97 103
116
130 133
145 145
194
159
212
163
73
70
80
90
100 110 120 130 140 150 160 170 180 190 200 210 220 Head to Tail MF=621 RMF=731
60
100
OH
50
57
73
OH
43 0
O
OH
78 40
50
60
70
80
87 90
(mainlib) Methyl-β-D-thiogalactoside
97103
116
133
145
163
O OH
100 110 120 130 140 150 160 170 180 190 200 210 220
60
100
43 57 50
75
83 89
52 0
99
117 130 145 135
159 173
189 202
213
40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
(Text File) Component at scan 14531 (102.781 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100 43
57
50
75
83 89 99
52
0
78
91 87
99
117 130 117
129
145 143
159
173
161 171
189 202 213 203 219 189
250
45 50 73 100
60 57 40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260 Head to Tail MF=630 RMF=656
57 60
100
O 73 OH
45 87 0
O
OH
50
78
91
99
117
129
143
189 161 171
O OH
203
219
250
40 50 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 260
(mainlib) Methyl 6-O-[1-methylpropyl]-β-d-galactopyranoside
60
100
73 50 47
57
43
85 90 0
10
20
30
40
50
60
70
80
131
97
115
127 136
151 159
174
194
90 100 110 120 130 140 150 160 170 180 190 200
(Text File) Component at scan 14547 (102.891 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100
73
50 47
57 85 90 97
0
77
15 18
31
50
85 91
115 103
119
131 131
141 151 159 163 149
174
194
43
60 100 10
20
30
40
50
60
73 70 80 90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=673 RMF=718
73
100
OH
60
O 50 18
31
43
HO
15 0
10
77 20
30
40
(mainlib) β-D-Glucopyranose
50
60
70
80
85 91
103
119
131
149
OH
OH OH
163
90 100 110 120 130 140 150 160 170 180 190 200
60
100
57
50
73
85 79 88
47 0
30
40
50
60
70
80
90
97 102
117
129
174
145
124
100 110 120 130 140 150 160 170 180 190 200
(Text File) Component at scan 14600 (103.256 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100
57
50
73
47
79
85
0 85
33
97 102
117
91 97 103
116
91
129 131
174
145 145
163
43 50 74 100 30
40
50
60 60
70
80
90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=682 RMF=754
60
100
O
74 HO 50 43
HO
33 0
30
85 40
O
50
60
70
80
(replib) α-D-Galactopyranoside, methyl
91 97 103 90
116
131
145
163
OH HO
100 110 120 130 140 150 160 170 180 190 200
60
100
73
50 57
88 47 85 0
98 107
52 10
20
30
40
50
60
70
80
131 118
135
145
159
185
194
90 100 110 120 130 140 150 160 170 180 190 200 210
(Text File) Component at scan 14801 (104.643 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100
73
50 57
88
47
85
52
0 15 31
87
45
98 107 118 98
116
131 131
145 145
185 194
159 163
57
50
74 100 10
20
30
40
50
60 60
70
80 90 100 110 120 130 140 150 160 170 180 190 200 210 Head to Tail MF=582 RMF=650
60
100
OH
74
O 50
57 31 15
0
10
20
30
HO 45 40
50
87 60
70
(mainlib) α-Methyl-D-mannopyranoside
80
98
116
131
145
OH
O OH
163
90 100 110 120 130 140 150 160 170 180 190 200 210
60
100
50
73
45
57 85
0
20 30 40
50 60
116
89
67 70 80
135
151 161
199
213
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
(Text File) Component at scan 14817 (104.752 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100
50
73 45
57
85 89
67
0 31
43
86
57
116 100
114
135 133
151 161
199
213
149
73
50
100 20 30 40
60 50 60
70 80
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 Head to Tail MF=623 RMF=716
60
100
O 50
73 31
0
43
20 30 40
O OH
57 50 60
OH 86
70 80
(mainlib) α-d-Ribopyranoside, methyl
100
114
133
OH
149
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230
60
100
73
57 50 43
85 88
97 108
82 0
10
20
30
40
50
60
70
80
90
117
132
167
100 110 120 130 140 150 160 170 180
(Text File) Component at scan 14879 (105.179 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100
73 57 50 43 85 82
0
85
19 29
43
20
30
40
50
167
70 80 90 100 110 120 130 140 150 160 170 180 Head to Tail MF=629 RMF=741
60
100
50
57 29
0
60 60
132
73
57
100
108 117
98
70
50
10
97
19 10
20
73
OH 98
85 30
40
50
60
(mainlib) β-D-Glucopyranose, 1,6-anhydro-
70
O
HO
70
43
O
HO
80
90
100 110 120 130 140 150 160 170 180
57
100
75
61
50 70
44
131 88
159 144 96
50 0
20
40
60
80
100
113
177 166
120
140
160
194 180
239
200
220
240
(Text File) Component at scan 15143 (107.000 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
57 61
100
50
75
70
44
131
88 96
50
0
93
69 29 43
85
61
50
101
144
113 115
159 177 166 158
129
194
239
186
88 143
100 20
40
75 80
60
100 120 140 160 Head to Tail MF=452 RMF=543
180
200
240
75
100
143
O
88
50 43 29 0
220
61
85 69
20
40
60
Si
93 80
101
100
115
129
120
(mainlib) 1-Methyl-1-(4-methylpentyl)oxy-1-silacyclobutane
158 140
160
186 180
200
220
240
60
100
73 50 57 43
47
88 97 103 116
0
40
60
80
100
120
144 140
239 160
180
200
220
240
257 260
(Text File) Component at scan 15343 (108.384 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100
73
50 43
57
47
88 97
0
50
89 98
70
47 43
116
144
239
257
116 144
57 73
100 40
60 60
80
100
120 140 160 180 Head to Tail MF=665 RMF=723
200
220
240
260
240
260
60
100
O O
73 57
50
HO
43 47 0
40
70 60
89 98 80
100
(mainlib) 1,6-Anhydro-β-d-talopyranose
116 120
144 140
OH OH
160
180
200
220
60
100
73
50 41 88 97 131 0
30
60
90
120
157 167 150
256
200 214 228 180
210
240
270
300
330
(Text File) Component at scan 15368 (108.553 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100
73
50
41 88
0
97
18 97
116 131
157
113 131 145 163
256
200 214 228 191
85
50 29 43
60
100
73 30
60
90
120 150 180 210 Head to Tail MF=606 RMF=653
240
270
300
73
100 29 43
OH
HO 60
OOH
OO 50
18 30
60
OH
OH
85 97
0
330
90
OH 113 131 145 163 120
150
(replib) β-D-Glucopyranose, 4-O-β-D-galactopyranosyl-
OH
191 180
210
240
270
OH 300
330
60
100
73
50
43 47
69 85
98 103
0
40
60
80
100
116 129 120
140
160
180
256
213
147 161 171 185
284
241 200
220
240
260
280
(Text File) Component at scan 15397 (108.752 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100
73
50 43
69
85
0
89
98 103 116 129 98
115 126
213
147 161 171 185 162 144
241
256
284
43 50 73
100 40
60 60
80
100
120 140 160 180 200 Head to Tail MF=623 RMF=729
220
240
260
280
260
280
60
100
OH 73
O
50
OH
43
0
O 89
40
60
(mainlib) 3,4-Altrosan
80
98 100
115 126 120
144 140
OH
162 160
180
200
220
240
60
100
73 50 47
85 98 0
40
80
130 157 120
213 177
160
257 200
240
446 280
320
360
400
440
(Text File) Component at scan 15532 (109.684 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100
73 50
47 85
98
130 157
0 97 29 50
127 145
213
177
257 215 233 257 275 293 191 173
446
85 43
60 100
73 80
40
120
160 200 240 280 Head to Tail MF=631 RMF=655
320
360
400
73
100 60
OH
HO
OOH
OO 50 29
40
OH
OH
43 85 97
0
440
80
OH 127 145 120
173 191
160
OH
OH
215233 253 275293
200
(mainlib) α-D-Glucopyranose, 4-O-β-D-galactopyranosyl-
240
280
320
360
400
440
60
100
73 50 88 69
41 45
101 116 131
0
40
60
80
100
120
147 159 171
140
160
185 195
180
200
213 227 220
241 257 240
260
284 280
(Text File) Component at scan 15540 (109.740 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100
73 50
88
69
41
101 116 131
0
213 227 241
257
284
116
88
50
147 159 171 185 197
44 98
60
100 40
100
73
60
60
80
100
120 140 160 180 200 Head to Tail MF=513 RMF=636
220
240
260
280
240
260
280
73 OH
50
OH
44 88
0
HO
98
40
60
80
HO
116 100
120
140
(mainlib) 1,2,3,4-Cyclopentanetetrol, (1α,2β,3β,4α)-
160
180
200
220
73
100
60
50 43
85 98
213 111
0
20
40
60
80
100
131
120
140
171 185
153
160
180
257 200
220
240
260
280
300
320
(Text File) Component at scan 15724 (111.009 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
73
100 60 50
43 85 98
111
131
0 91
119
138
213
185 153 171 157
169
257 231243 259
200
289
85 50
29
100
57
43 40
20
60
43
100
80
100
120 140 160 180 200 220 Head to Tail MF=576 RMF=586
73
240
260
280
300
320
213 OH O OH OH O OH
57
29
50
213
73
85 91 0
20
40
60
80
100
119
138
120
140
(mainlib) D-Glucopyranoside, 4-O-decyl-
157
169
160
180
200 200
231243 259 220
240
260
289 280
300
320
73
100
41
50
213 129
82
47 57
96
157
117 145
68 0
20
40
60
80
100
120
140
171 185 160
180
227 239
200 200
220
240
256 260
280
(Text File) Component at scan 15732 (111.066 min) [Model = +73u, -55u] in D:\APRICOL KERNEL.D\DATA.MS
73
100
41
50
213
129 47 57 0
15
29
41
59
82
68
79
55
96
117
145
157
171 185 200 143 155 169 183 197 131
227 239 256 239 255
93 117
50
75
100 20
40
60
100
80
100 120 140 160 180 Head to Tail MF=524 RMF=540
O
15 20
29
41 40
260
280
Si O
117
55 79 60
240
213
75
50
0
213 200 220
80
93 131 100
120
143 155 169 183 197
140
160
180
200
239 255 220
(mainlib) 4-Methylcyclohexaneacetic acid, tert.-butyldimethylsilyl ester (stereoisomer 2)
240
260
280
73
100
47
213
50 129 88 96
57
115
82
0
52 20
40
145 157 171
68
200
162
60
80
100
120
140
160
180
200
227 220
257 240
260
(Text File) Component at scan 15735 (111.083 min) [Model = +213u, -57u] in D:\APRICOL KERNEL.D\DATA.MS
73
100
47
213
50
129 88 96
57 0
115 145 157 171
52 15
29 41
67
81
95
137
110
157
171 185
200
227
257
197 228
57
213
50 75 100 20
40
60
80
129 100 120 140 160 180 Head to Tail MF=525 RMF=553
200
220
240
260
240
260
129
100 75 50 41 0
15 20
67
29 40
Si
57
60
81 80
95 100
110
137 120
(mainlib) cis-2-tert-Butylcyclohexanol, trimethylsilyl ether
140
O
213 228
171 185 157 197 160
180
200
220
57
100
73
50
88
43
99 117
131 185
141 0
30
60
90
120
150
180
208 227 210
240
270
300
330
(Text File) Component at scan 15921 (112.370 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
57
100
73 50 88
43
99 117 131 141
0
126 145
18 31
85 43
50
185 163
208 227 191 207 221
97
60 100
73 30
60
90
120 150 180 210 Head to Tail MF=606 RMF=632
240
270
330
73
100
O
60 50
43 85
31
97
30
(mainlib) Maltose
60
90
120
150
163
210
OH OH
HO
191 207 221 180
OH
O
HO 126 145
OH OH O
HO
18 0
300
240
270
300
330
60
100
73
50
43 88 55
0
102 20
40
60
80
100
117 120
131 177
138 151 140
160
180
194
257
200
220
240
260
(Text File) Component at scan 15944 (112.524 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100
73 50 43 88
55
102
0 85
151 161 119 131 143
177
257
29
60
100
73 20
40
60
80
100 120 140 160 180 Head to Tail MF=636 RMF=706
200
220
240
260
73
100
60 OH HO 43
40
O
101 85
20
O OH
29
50
0
194
101
43 50
117 131
60
(mainlib) d-Glucohexodialdose
80
100
119 131 143
161
120
160
140
OH
180
200
220
240
260
60
100
50
57 73 47 89 41
0
51
40
50
131
102
65 60
97
70
80
90
164
143
206
100 110 120 130 140 150 160 170 180 190 200 210 220
(Text File) Component at scan 16740 (118.015 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100
57
50
73 47 51
0
89 97
65
86 91 100
131 115
164
143
206
133
57
45
73
50
100 40
50
60 60
70
80
90
100 110 120 130 140 150 160 170 180 190 200 210 220 Head to Tail MF=628 RMF=869
60
100
OH HO 50
73 45
0
O
O
57 86 91 100
40
50
60
70
80
90
(mainlib) β-l-Arabinopyranoside, methyl
115
133
HO
100 110 120 130 140 150 160 170 180 190 200 210 220
60
100
73 50
97
41 81
110
131
159
222
196
0
30
60
90
120
150
180
210
265
239 240
280
270
300
330
(Text File) Component at scan 17924 (126.178 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100
73 50 41
81
97 110
0
131
159
126 145 163
18
265 280
222 239 196 191 207
85 97
29 43 50 60 100
73 30
60
90
120 150 180 210 Head to Tail MF=631 RMF=678
240
270
330
73
100
O
60 HO
50 43 18
126 145 163 30
(mainlib) Lactose
60
90
OH OH O
HO
85 97
29 0
300
120
150
180
210
HO
HO
191 207 240
OH O OH
270
300
330
60
100
73
50
43
97
47
83 109 123 138
0
40
60
80
100
120
140
159
181
160
180
209 222 200
220
262
239 240
282
260
280
(Text File) Component at scan 17974 (126.526 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100
73
50 43 47
83
97 109 123 138
159
0
209 222
262
239
282
123
77
129
97 50
181
83
212 149
111
73 100
100
43 40
57
43
57
69
60
80
100
120 140 160 180 200 Head to Tail MF=548 RMF=662
220
240
260
280
69 73 O 83
50
97 77
0
40
60
80
O
111 129
O
149
212
123 100
120
O 140
(mainlib) 9,9-Dimethoxybicyclo[3.3.1]nona-2,4-dione
160
180
200
220
240
260
280
73
100 55
43
88
60 50
83 47
98
117
135
110
147 0
40
60
80
100
120
140
159 168 176 187 160
180
264
220
280
235 249
206 200
220
240
260
280
(Text File) Component at scan 18008 (126.760 min) [Model = +40u] in D:\APRICOL KERNEL.D\DATA.MS
73
100
55 43
50
88
60
83
47
98
117
135
147 159
0
220
176 187
206 213
187 103
31 50
69
43
100
40
100
43
60 60
60
264 235 249
280
262
163
127 145
85
73 80
100
120 140 160 180 200 Head to Tail MF=465 RMF=533
220
240
260
280
73 OH 69
50
O
85
31 0
103
145 127
60
(mainlib) Desulphosinigrin
80
100
120
OH S N
163 140
160
180
OH
213
187 40
OH
HO
200
220
240
262 260
280
60
100
55 50 73 67
41
83 97 111
88
123 138
159
220
152 0
20
40
60
80
100
120
140
177
160
180
196 200
263
234 220
240
260
281 280
(Text File) Component at scan 18011 (126.780 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100
55
50
73 41
83 88
0
18
111
88
69
123 138 123
97
27
50
97
159 177 152
196
220
263
234
281
170
111
41 83 60
100 20
40
55 60
80
100 120 140 160 180 Head to Tail MF=552 RMF=698
200
220
260
280
260
280
55
100
60
O OH
83 41
50
69
97
18 20
111
88
27 0
240
40
60
80
(mainlib) Cyclohexanebutanoic acid
100
152
123 120
140
170
160
180
200
220
240
100
40
60
81 73
98 110
45 50 67
133
159
124
222
147
164 169
0
40
60
80
100
120
140
160
180 195 207 217 180
200
220
237 240
266 260
284 280
(Text File) Component at scan 18147 (127.719 min) [Model = +40u] in D:\APRICOL KERNEL.D\DATA.MS
100
40 60
81 73
45 50
98
110
67
133
159 147
164
222 180 195 207 217 237
0 110 50
124 138
152
180
194 204
222
266
284
240
97 83 69
100
100
41 40
55 60
41
55
80
100
120 140 160 180 200 Head to Tail MF=518 RMF=547
220
240
260
280
69 83 97
50
OH 110
0
40
60
80
100
124 138 120
(mainlib) Cyclopentadecanone, 2-hydroxy-
140
152 160
180 180
O 194 204 200
222 220
240 240
260
280
40
100
60
81 73
98 110
45 50 67
133
159
124
222
147 207
180 0
20
40
60
80
100
120
140
160
180
200
237 220
240
284
266 260
280
(Text File) Component at scan 18147 (127.719 min) [Model = +40u] in D:\APRICOL KERNEL.D\DATA.MS
40
100
60
81 73
45 50
98
110
67
133
159 222
147 0
15 110 83
29
50
207
180
152 124 138
237
266
284
204 180
222
240
96
69
100
41 20
100
40
55 60
41
55
80
100 120 140 160 180 Head to Tail MF=512 RMF=539
200
O
220
240
260
280
260
280
O
69 50
29
83
96 110
0
15 20
40
60
80
(mainlib) Oxacyclohexadecan-2-one
100
124 138 152
120
140
160
222
180
240
204 180
200
220
240
100
40
50 61 55
83
46 102 0
40
60
80
114
100
127 141 149
120
140
183
164 160
180
204 200
221
233 246
220
240
281 260
280
(Text File) Component at scan 18183 (127.967 min) [Model = +40u] in D:\APRICOL KERNEL.D\DATA.MS
100
40
50
61 46
83 102 114
127 141
183
164
204
0
221 233 246
281
225.1948
100.1113
143.1169
50 83.0847 100 40
61.0390 60
80
100
120 140 160 180 200 Head to Tail MF=310 RMF=791
220
240
260
280
260
280
61.0390
100
NH
83.0847
NH
50 O 143.1169
100.1113 0
40
60
80
100
225.1948 120
140
160
180
(nist_msms) 1,3-Dicyclohexylurea [M+H]+ HCD 33V P=225.2
200
220
240
100
40
50
119 48 0
40
63 60
151161
129 80
100
120
140
179
160
195 207 219
180
200
220
263
241 240
284
260
280
(Text File) Component at scan 18238 (128.345 min) [Model = +40u] in D:\APRICOL KERNEL.D\DATA.MS
100
40
50
48 0
119 63 69.0330
151 161
129
179
195 207 219
263
241
284
208.0958 236.0909
123.0434
50
151.0746 100 40
60
80
100
179.0694 120 140 160 180 200 Head to Tail MF=367 RMF=890
220
240
260
179.0694
100 151.0746
O O
NH
50
0
280
O
123.0434
58.0283 40
60
80
100
120
O
208.0958 236.0909 140
160
(nist_msms) 3-Ketocarbofuran [M+H]+ HCD 16V P=236.1
180
200
220
240
260
280
100
40
73
61
97 50
79 45
135
85 123 66 0
40
280
115
167 179
144
189 208 194
90
60
80
100
120
140
160
180
200
264
220 227 220
246 240
260
280
(Text File) Component at scan 18248 (128.415 min) [Model = +40u] in D:\APRICOL KERNEL.D\DATA.MS
100
40
73 61 97
50
79 45
135 144 123
85 66
280
115 90
167 179
189
208 220
264
246
0 251.1 265.1 50
100 40
60
80
100
120 140 160 180 200 Head to Tail MF=445 RMF=613
220
240
260
280.1
100 OH OH
OH
N
50
O O
0
280.1 280
40
60
80
100
120
OH
265.1
F 140
251.1 160
180
200
(nist_msms) Hydroxycerivastatin [M+H-C4H10O5]+=>280.2 IT 35% P=280.2
220
240
260
280
100
40 75
68 98
55 50
127
148
89 107
168
141 0
40
60
80
100
120
140
160
223 236
191 203 180
200
251 220
240
265
260
280
(Text File) Component at scan 18273 (128.587 min) [Model = +40u] in D:\APRICOL KERNEL.D\DATA.MS
100
40
75
55
68
98
50 127
89
107
148 168
141
223 236
191 203
251 265
0
250.2 265.2
211.1
50
100 40
60
80
100
120 140 160 180 200 Head to Tail MF=485 RMF=613
236.1 220 240
280
236.1
100 O HO
H N O
50
N O
0
260
40
60
80
100
120
O 140
211.1 160
180
200
220
(nist_msms) 7-Hydroxymitragynine [M+H-H2O]+=>381.2=>265.1 IT 35% P=265.1
250.2 265.2 240
260
280
100
40
50
114 53 62 0
40
60
143
100 80
100
120
140
164 181 169 160
180
280
220 203 200
263 239 251
220
240
260
280
(Text File) Component at scan 18282 (128.649 min) [Model = +40u] in D:\APRICOL KERNEL.D\DATA.MS
100
40
50 114
53 62
143
100
164
181
203
220
0
239 251
280
263
237.0498 263.0290 50
100 40
60
80
100
120 140 160 180 200 Head to Tail MF=488 RMF=757
220
240
280.0556 260 280
280.0556
100 O F
H2N 50 HN O 0
40
60
80
100
S 263.0290 NH2 237.0498 120
140
160
180
200
220
240
260
280
(nist_msms) 3-Thiophenecarboxamide, 2-[(aminocarbonyl)amino]-5-(4-fluorophenyl)- [M+H]+ HCD 1V P=280.1
100
40
73 60 81
47
96 67
50
109
131 151
164
52 0
40
60
80
100
120
140
160
280 180 180
196
210
200
235 220
240
251 262 260
280
(Text File) Component at scan 18298 (128.756 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
100
40
60
73 81
47
96 67
50
109 131 52
0
123 50
163 137 150
180
280
196 210
235
181 196 210 223 237
251 262 262
280
109
41
55
96
67
100 40
151 164
82 80
60
100
120 140 160 180 200 Head to Tail MF=532 RMF=536
220
240
260
280
82
100 55
67
O
96 O
50
41
109 123
0
40
60
80
100
(mainlib) (Z)-18-Octadec-9-enolide
120
137 150 163 140
160
181 196 210 223 237 180
200
220
240
262 260
280 280
60
100
55 50
43
75
81 47 87
97 109
123
264
144 159 222
168 0
40
60
80
100
120
140
160
180
200
220
280
246 240
260
280
300
320
(Text File) Component at scan 18317 (128.887 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
60
100
50
43
55
75 81 87 97 109 123
47
264
144 159
178 190 172.0 197.1
0
222
246 251.1
280 293.1
50
100 40
60
80
100
120
140 160 180 200 220 Head to Tail MF=616 RMF=747
240
300
320
264.1
100 H
N OH
50
O OH
0
264.1 260 280
40
60
80
OH
O
HO O O 100
120
NH2 140
172.0 160
180
251.1
197.1 200
220
(nist_msms) α-Apooxytetracycline [M-H]-=>424.1=>308.2 IT 35% P=308.2
240
260
293.1 280
300
320
100
40
50
84 152 59
80 122 128
96 50 0
40
60
80
100
120
208 141
160 175
140
160
195
235 312
180
200
220
240
260
280
300
320
(Text File) Component at scan 18319 (128.905 min) [Model = +40u] in D:\APRICOL KERNEL.D\DATA.MS
100
40
50
84 59
152
80
122
96
195
160 175
50 0
208 235
181.1
312
235.2 221.0
50
193.1
100 40
60
80
208.1 120 140 160 180 200 220 Head to Tail MF=385 RMF=595
100
240
260
280
300
320
260
280
300
320
208.1
100 Cl
N
O
193.1
50 N
0
O
O
221.0
O
235.2
181.1 40
60
80
100
120
140
160
180
200
220
(nist_msms) Quizalofop ethyl [M+H-C3H6O2]+=>236.1 IT 35% P=236.1
240
100
40 60 55 69
83 97
50
110
131
88 159
119
175
220
246
187 0
40
60
80
100
120
140
160
180
235
200
220
240
266 280 340 260
280
300
320
340
360
(Text File) Component at scan 18377 (129.304 min) [Model = +40u] in D:\APRICOL KERNEL.D\DATA.MS
100
40
60 69 83 97
50
110
88
131 159
119 0 125 139
153
220 235 246
175 187
266 280
340 344
248261 276
179 193206 220 234
111 50 69
97
41 100
83
55 40 60
80
55
100
100
120
140 160 180 200 220 240 Head to Tail MF=433 RMF=447
260
280
300
320
340
300
320
340
360
83
41
97
69 50
111 125 139 0
40
60
80
100
120
140
153 160
234 179 193206 220 180
200
220
(mainlib) Cyclohexane, [6-cyclopentyl-3-(3-cyclopentylpropyl)hexyl]-
248261 276 240
260
280
344 360
57 69
100 41
84 50 110
264 131 151
235
161
0
40
80
120
207 179 192
160
200
246 240
280
320
360
400
440
480
(Text File) Component at scan 18380 (129.321 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
100
57 69 41 84
50
264
110 131 151 179
207
0
235 246 236.1
423.1
313.1
50
100 40
80
120
264.1 200 240 280 320 Head to Tail MF=526 RMF=587
160
360
400
360
400
440
480
264.1
100 NH O O
50
S
NH
N O N
OCl
Cl 0
313.1
236.1 40
80
120
160
200
240
280
320
423.1 440
480
(nist_msms) (3Z)-5-[(2,6-Dichlorobenzyl)sulfonyl]-3-[(3,5-dimethyl-4-{[(2R)-2-(1-pyrrolidinylmethyl)-1-pyrrolidinyl]carbonyl}-1H-pyrro
105
100
50
81 91 131
41 55 67 0
30
60
90
120
276
147
187 161
150
179
201 219
180
210
339
246 240
270
300
330
360
(Text File) Component at scan 18485 (130.047 min) [Model = +105u, -60u] in D:\APRICOL KERNEL.D\DATA.MS
105
100
50
41 55 67
81 91
131 147
0 43 56
70 79 91
105
128
142
161 161
276
187 179 201 219 189
220
339
246 248
290
318
346 361
50
100 30
60
90
120
150 180 210 240 Head to Tail MF=483 RMF=511
300
330
360
276
100 O
O NH
50 43 56 0
276 270
30
60
91 70 79 90
105
128 120
142
161
150
189 180
220 210
248 240
290 270
300
318 330
346 361 360
(mainlib) 3-[(1,5-Dimethyl-hexylamino)-methyl]-5,8a-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-naphtho[2,3-b]furan-2-one
75
100
105
50
131 44
0
276
117
91
58
187
145
201 219
174 40
60
80
100
120
140
160
180
200
220
339 240
260
280
300
320
340
(Text File) Component at scan 18485 (130.047 min) [Model = +105u] in D:\APRICOL KERNEL.D\DATA.MS
75
100
105 50 44
91
58
117
131 145
174
0
187
276 201 219
339
148.1 50 275.9 100 40
60
80
100
131.0 120 140 160 180 200 220 240 Head to Tail MF=494 RMF=911
260
280
300
320
340
300
320
340
131.0
100
Cl SCl NH
50
Cl O
NH
275.9
NH
N 148.1 0
40
60
80
100
120
140
160
180
(nist_msms) Salubrinal [M+H]+=>293.0 IT 35% P=293
200
220
240
260
280
105
100
50
91
58
201 219
161 0
20
40
60
80
100
120
140
276
187
147
160
180
200
220
339 240
260
280
300
320
340
(Text File) Component at scan 18487 (130.067 min) [Model = +187u, -73u] in D:\APRICOL KERNEL.D\DATA.MS
105
100
50
0
30
51
62
115 130
88
276
187 201 219
161
155 172
202 219
339 247 276
77
50
100 20
40
60
80
105 100 120 140 160 180 200 220 240 Head to Tail MF=548 RMF=773
260
280
300
320
340
105
100
O
50
0
147
91
58
77 51
30 20
40
62 60
88 80
115 130 100
120
140
155 172 160
180
(mainlib) 4-Amino-2-phenylnaphtho[2,1-d][1,3]oxazol-5-ol
202 219 200
220
276
OH
247 240
260
280
300
N NH2
320
340
100
58
50
71
105
79 0
60
90
351 131148
120
178
150
180
210
238
268
298
240
270
300
330
360
390
420
450
(Text File) Component at scan 20983 (147.271 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
100
58
50 71 105
79 0
131148 178 238 268 149.0591 204.0776 254.0936
351
298
404.1081 461.1299
50
100 60
90
120
150
180 210 240 270 300 Head to Tail MF=564 RMF=727
351.1103 330 360
390
420
450
351.1103
100 N
O
NH
N
N
O
S
50 O 0
60
90
O 149.0591 120
150
461.1299
204.0776 254.0936 180
210
240
270
404.1081 300
330
360
390
420
450
(nist_msms) Acetamide, N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1H-1,2,4-triazol-1-yl]phenyl]-2-(phenylthio)- [M+H]+ IT-FT 35%
98
100 43
239
134 69
50
60
105 83 111 256
47
169
270
195
301
229 0
40
60
80
100
120
140
160
180
200
220
240
260
280
300
312 320
(Text File) Component at scan 21665 (151.976 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
100
98 43
60
50
239
134
69
83
105 111
256
47
169
0
195 183.1
270
229
301 312
271.1
211.1
256.1 50
100 40
60
80
239.0 120 140 160 180 200 220 240 Head to Tail MF=679 RMF=876
100
260
280
300
320
300
320
239.0
100 OH H
O O
50
O H
O
256.1
HO 0
183.1 40
60
80
100
120
140
160
180
211.1 200
(nist_msms) (+)-Pinoresinol [M+H-H2O]+=>271.1 IT 35% P=271.1
220
271.1 240
260
280
74
100
55 43 83
50
239 112
299 147
100 0
40
60
80
100
258
123 139 120
167
140
160
183 180
201
221
200
220
250 240
268
260
312 280
300
320
(Text File) Component at scan 21711 (152.289 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
74
100
43
55 83
50
239 112
299 147 123 139
100
167
183
201
221
0
258 250 268
312 313.2 285.3
50
100 40
60
80
100
120
140 160 180 200 220 Head to Tail MF=466 RMF=660
240
260
299.1 280 300
320
299.1
100 O
HO 0
HO
O H
50
40
60
80
100
H
120
285.3 313.2 140
160
180
200
220
(nist_msms) Ophiobolin A [M+H-3H2O]+=>329.2=>314.2 IT 35% P=314.2
240
260
280
300
320
74
100 57
84
95
50
129 42
61
113
147
240 168
257
213 269
0
40
60
80
100
120
140
160
180
200
220
240
260
312 280
300
320
(Text File) Component at scan 21740 (152.490 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
74
100
57 84 95
50 42
61
113
129 147
168
213
0
240
257 269
312
206.4009
95.0849
50
74.0231 100
57.0694 40 60
80
100
120
140 160 180 200 220 Head to Tail MF=435 RMF=751
240
260
280
300
320
57.0694
100
O 74.0231 50
NH
95.0849
O O
0
206.4009 40
60
80
100
120
140
160
180
200
220
(nist_msms) N-Decanoyl-DL-homoserine lactone [M+H]+ HCD 46V P=256.2
240
260
280
300
320
57
100 43
74
84
239 50
98
134
105
126
0
40
60
80
100
120
140
256
176
144
196 160
180
200
213 223 220
240
260
280
301 312
280
300
320
(Text File) Component at scan 21752 (152.573 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
100
43
57 74 84 239
50
98 134
105
176
144
196
256
213
0
280
301 312
280
300
320
280
300
320
256.1358
50
100 40
60
80
239.1093 120 140 160 180 200 220 240 260 Head to Tail MF=681 RMF=994
100
239.1093
100 O
50 S
0
40
60
80
100
O
120
140
160
NH2
180
256.1358
200
220
240
(nist_msms) 2,5-Dimethoxy-4-ethylthioamphetamine [M+H]+ HCD 7V P=256.1
260
149
100
50
167
57 71 83 45 0
30
239 127
63 60
279
105
90
269
214
120
150
180
210
240
270
312 300
330
360
390
(Text File) Component at scan 21780 (152.767 min) [Model = +149u] in D:\APRICOL KERNEL.D\DATA.MS
149
100
50 57 71 45 0
29
43
167 83
63 57 71
84
105
127
113
239 214
312
180
132
279 279
167 50
100 30
60
90
120
149 150 180 210 240 270 Head to Tail MF=712 RMF=841
300
330
360
390
360
390
149
100
O O O
50 O
167
0
29 30
43
57 71 60
84 90
113
132
120
279
180 150
(mainlib) Phthalic acid, di(2-propylpentyl) ester
180
210
240
270
300
330
100
41 97
239
84 60 73
50
68
257
112 134
89
53
154 185 176
0
40
60
80
100
120
140
160
180
270 201
200
213
220
300 240
260
280
300
313 320
(Text File) Component at scan 21958 (153.991 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
100
41 97 60 73
239
84
50 68
112
134
89
53
154
257 185 201 213 176
0
270 300 313
211.1
257.1
50
100 40
60
80
100
239.0 120 140 160 180 200 220 240 Head to Tail MF=570 RMF=649
260
280
300
320
280
300
320
239.0
100 O
50 O
HO
O O
0
257.1
211.1 40
60
80
100
120
140
160
180
200
220
240
260
(nist_msms) 2'-Hydroxy-3',4',4-trimethoxychalcone [M+H]+=>300.1=>285.0 IT 35% P=285
117
43
100
60 50 55
74
98
89 65
126 145 159
257
225 0
20
40
60
80
100
120
140
160
180
200
340
239
180 199
220
240
260
278 280
300
320
340
(Text File) Component at scan 22472 (157.539 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
117
43
100
60
50
55
74 89
65 0
55
98
77
126 145 159 104 117
180 199
225
239
257
340
278
145
50 27
100 20
45 40 60
80
100
120 140 160 180 200 220 240 Head to Tail MF=417 RMF=592
260
280
300
320
340
260
280
300
320
340
45
100
27 N
50 117 0
55 20
40
60
77 80
(replib) 1-Pyrroline, 2-phenyl-
104 100
120
145 140
160
180
200
220
240
117
100
60 44 74 83
50
97
129
68
143
0
40
60
80
100
120
140
160
253
205
161
269 278
180
200
220
240
260
280
300
320
340
360
(Text File) Component at scan 22820 (159.940 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
117
100 60 44
74 83
50
97 129
143
0 43
57 69
91
130
143 157
253 269
205
161
183196 209 226
342
50
100 40
60
80
117 100 120
140 160 180 200 220 240 Head to Tail MF=485 RMF=506
260
280
300
320
340
360
117
100
50 43 0
40
57 69 60
91 80
100
130 143 120
140
(replib) 1H-Indene, 1-hexadecyl-2,3-dihydro-
328 342
156169182195208 226 160
180
200
220
240
260
280
300
320
340
360
98
100
82
50
112 54 68
262
123 143
0
60
80
100
120
140
168 160
180
199
219
200
220
235 240
295 260
280
300
323 337 356 320
340
360
(Text File) Component at scan 23538 (164.889 min) [Model = +262u] in D:\APRICOL KERNEL.D\DATA.MS
98
100
82
50
112 54 68
262
123 143
0
168
199
219 235
295
323 337 356
163 199 50
100 60
80
100
120
140
160 180 200 220 240 Head to Tail MF=588 RMF=837
262 260 280
300
320
340
360
300
320
340
360
262
100 Cl O
50
Cl
199
163 0
60
80
100
120
140
160
180
(mainlib) 2-(4-Chlorophenyl)-5-chloro-benzofuran
200
220
240
260
280
98
100
50
267 74
134
112 42 53 0
209
66
60
90
120
150
180
327
284
168 210
299
247 240
270
399
300
330
360
390
(Text File) Component at scan 23964 (167.827 min) [Model = +268u] in D:\APRICOL KERNEL.D\DATA.MS
98
100
50
267 74 42
0
112 134 168
53 66
209
284
247
327 299
399
160.0 255.1 50 267.1
100 60
90
134.0 120 150 180 210 240 270 Head to Tail MF=476 RMF=651
300
330
360
390
134.0
100
OH 267.1
O NH
50 255.1
O HO
160.0 0
60
90
120
150
180
210
240
270
300
330
O O 360
390
(nist_msms) Benzoic acid, 2-[[(2Z)-3-(3,4-dimethoxyphenyl)-1-oxo-2-propen-1-yl]amino]-3-hydroxy- [M-H]-=>298.1=>283.0 IT 35%
112
100
267 43
83 55
71
50
97 149 67
129 135 93
0
40
60
80
168 181
100
120
140
160
180
196
211
200
225
220
241
240
297 260
280
327 311
300
320
340
(Text File) Component at scan 23987 (167.982 min) [Model = +268u, -43u] in D:\APRICOL KERNEL.D\DATA.MS
112
100
267
43
83 55
71
50
97
149
67
129 93
241 168 181 196 211 225
0
297 311 327
50
100 40
60
80
100
120
140 160 180 200 220 240 Head to Tail MF=511 RMF=687
267.0 260 280
300
320
340
300
320
340
267.0
100 O O
N
O
50 O 0
40
60
80
100
120
140
160
180
(nist_msms) Skimmianine [M+Na]+ IT 35% P=282.1
200
220
240
260
280
100
327
87 154 68
285 266
57
50
99
53 79
298 110
135
93
195
176 121
185
255
224
279
241
207
339
315 0
40
60
80
100
120
140
160
180
200
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280
300
320
340
(Text File) Component at scan 24002 (168.088 min) [Model = +327u, -43u] in D:\APRICOL KERNEL.D\DATA.MS
327
87
100
154
68
285 266
57
50
79
99 93
110
298
135
195
176
121
207
224
241
255
279
339
315
0
50 283 100 40
60
80
100
120
140 160 180 200 220 240 Head to Tail MF=572 RMF=713
260
280
300
327
100 283
O Cl
50
N NH
0
327 320 340
40
60
80
100
120
140
(nist_msms) Oxazolam [M-H]- IT P=327.1
160
O
180
200
220
240
260
280
300
320
340
417
100
43
50
55
91 74 99 80 0
30
60
90
121 159 258 120
150
180
210
240
274
270
300
330
360
390
420
(Text File) Component at scan 26648 (186.333 min) [Model = +417u] in D:\APRICOL KERNEL.D\DATA.MS
417
100
43
50
55 74 91
0
121
159
258 274
39 51 65 77 89
202
231
115
276 417
50
100 30
60
90
141 120 150 180 210 240 270 Head to Tail MF=371 RMF=416
300
330
390
420
141
100
N
50 O
115 0
360
39 51 65 77 89 30
60
90
202 120
150
180
231
210
(mainlib) benzoic acid, 3-[bis(1-naphthalenylmethyl)amino]-
240
270
417
OH
276 300
330
360
390
420
400
100
367 213 289 50 93 81
107 119
178 159
69
60
205
146
75 0
382
189
90
120
150
180
210
234 241
255
240
274
316 354
270
300
330
360
390
(Text File) Component at scan 27601 (192.905 min) [Model = +400u, -255u] in D:\APRICOL KERNEL.D\DATA.MS
400
100 367 213 50 81
93 107
69 75
131
159
289
178 189 205
146
382
234 255 274
316
354
0
382.2
50
100 60
90
120
150
180 210 240 270 Head to Tail MF=843 RMF=970
300
330
360
400.2 390
400.2
100 O
F
OH N
N
50
O
382.2
N F
0
60
90
120
150
180
210
(nist_msms) Difloxacin [M+H-H2O]+ QQQ 2V P=382.1
240
270
300
330
360
390
100
107 43
400 79
57
213 95 73 67
289
160
50
133
199
117
178
145
273 233
0
60
90
120
150
180
210
383
256
240
341
270
300
330
360
390
(Text File) Component at scan 27650 (193.241 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
100
107
43 57
400
79 73
213
95
50
289
160 117
133
199 233
256
273
383 341
0
341.0595
50
100 60
90
120
150 180 210 240 270 Head to Tail MF=622 RMF=722
300
330
360
400.0980
100 S 50
N
N N
O NH2
N Cl
0
400.0980 390
60
90
120
150
341.0595 180
210
240
270
300
330
360
390
(nist_msms) 6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-2,3,9-trimethyl-, (6S)- [M+H]+ HC
414
100
159 50
43
105
57
173
399
213
93
121 149 135
77
231 255
381
189
65 0
273
60
90
120
150
180
300 210
240
270
300
328 330
357
360
390
420
450
(Text File) Component at scan 28391 (198.352 min) [Model = +159u, -396u] in D:\APRICOL KERNEL.D\DATA.MS
414
100
50
43 57
159
105 93 77
173 121
273
213
149
231 255
189
399 300
328
357
381
0
50
100 60
90
120
150
180 210 240 270 300 Head to Tail MF=678 RMF=895
330
360
414.1971
100 O
N N NHN
N 50 HO
0
414.1971 390 420 450
60
90
120
150
F F
180
210
240
270
300
330
360
390
420
450
(nist_msms) 2-Pyrrolidinone, 5-[(1E,3R)-4,4-difluoro-3-hydroxy-4-phenyl-1-buten-1-yl]-1-[6-(2H-tetrazol-5-yl)hexyl]-, (5R)- [M+Na]+
91
100
69
231
50
254
128
201
44
191 115
397 301
151 166
239
51 0
30
344
285 311
60
90
120
150
180
210
240
270
300
367
417
359 330
360
430 390
420
(Text File) Component at scan 28409 (198.476 min) [Model = +230u] in D:\APRICOL KERNEL.D\DATA.MS
100
69
91 231
50
128
44
115
41 55 69
397 301
151 239
51 0
254
201
344 367
311
417
278 302 318 340 356 375
170 186 204220 236
91
285
144
50
100 30
60
90
120
254 150 180 210 240 270 300 Head to Tail MF=327 RMF=354
330
360
390
420
254
100
O O
50
0
41 55 69 30
60
(mainlib) RCS-8
144
91 90
170186202218234 120
150
180
210
240
N
278 302318 340356 375 270
300
330
360
390
420
91
100
69
231
50
254
128
201
44
191
397 301
151 166
115
239
51 0
344
285 311
60
90
120
150
180
210
240
270
300
367
417
359 330
360
430 390
420
(Text File) Component at scan 28409 (198.476 min) [Model = +230u] in D:\APRICOL KERNEL.D\DATA.MS
100
69
91 231
50
128
44
254
201
397 301
151
115
239
51 0
285
311
344 367
417
275.1 258.0
205.0
426.1
231.0
50
100 60
90
120
150
180 210 240 270 300 Head to Tail MF=311 RMF=414
330
360
399.0 390 420
399.0
100 N F 50
F F F
O F
O
O
O
231.0
F O 205.0
0
60
90
120
150
180
210
258.0 275.1 240
270
(nist_msms) Acrinathrin [M+H-CH2O2]+=>426.1 IT 35% P=426.1
426.1 300
330
360
390
420
100
55
213
77
50
328
92 179
302
164 86 0
60
116
90
202
120
150
180
210
230
341
253
367 380
240
270
300
330
360
412
390
420
(Text File) Component at scan 28498 (199.089 min) [Model = +212u] in D:\APRICOL KERNEL.D\DATA.MS
100
55
213
77
50
92 86
164
116
328
179 230
302
253
0
341
367
412
288 248
50
100 60
90
120
150
180 210 240 270 Head to Tail MF=336 RMF=764
300
360
390
420
360
390
420
328
100 H2N
O
O S O
50
F
O S
N
F NH
248
F 0
328 330
60
90
120
288 150
180
210
(nist_msms) Flumethiazide [M-H]- QQQ 30V P=328
240
270
300
330
414
100
329
43
303 105 145 50
55 381
213 163 255
0
70
140
210
276
355
280
350
420
490
560
630
700
770
840
(Text File) Component at scan 28515 (199.208 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
414
100 329 303
43
50
55
105 145 163
381
213 255 276
355
0
494.0650
829.2239
50
100 70
140
210
414.1085 280 350 420 490 560 Head to Tail MF=787 RMF=787
630
700
840
414.1085
100
HO H N O
50
0
770
NH
494.0650 70
140
210
280
350
420
(nist_msms) Cylindrospermopsin [2M-H]- HCD 37V P=829.2
490
560
NHH
NH N
H
O O O S HO O
630
700
829.2239 770
840
285
100
50
328 54 0
60
90 90
116 120
192 150
180
210
397
313
269 241 260
298
240
300
270
338 353 330
379
360
390
(Text File) Component at scan 28626 (199.970 min) [Model = +285u] in D:\APRICOL KERNEL.D\DATA.MS
285
100
50
54 0
90
116
241
192
269
298
313
328 338 353
379
397
270.2 50
100 60
90
120
285.1 150 180 210 240 270 300 Head to Tail MF=572 RMF=828
330
360
285.1
100
H2N
NH2
O
O
50
O
270.2 0
390
60
90
120
150
180
210
240
270
300
(nist_msms) Dihydrorhodamine 123 [M+H-CH4O]+=>285.1 IT 35% P=285.1
330
360
390
77
100
50
106
41
47
0
394 415
159 243 230
90
61
60
90
181
120
150
180
302 285
311 342
254
210
240
270
300
330
367 384
360
390
420
450
(Text File) Component at scan 28673 (200.296 min) [Model = +301u] in D:\APRICOL KERNEL.D\DATA.MS
77
100
50
106
41 47 61
394 415
159
90
243 230 254
181
285
302 311
342
367 384
0 435.1977 395.1840
50
100 60
90
120
150
180 210 240 270 300 Head to Tail MF=597 RMF=836
330
360
415.1866 390 420 450
415.1866
100 H O
HO 50
H
F
OH F
O
395.1840
OH 0
60
90
120
150
180
435.1977 210
240
270
300
330
360
390
420
450
(nist_msms) Pentanoic acid, 5-[(3aR,4R,5R,6aS)-3,3-difluorohexahydro-5-hydroxy-4-[(1E,3S,4S)-3-hydroxy-4-methyl-1-nonen-6-yn
281
100 211
95
228
120
50 47
80
176
270
312
247
154
353 430
0
40
80
120
160
200
240
280
320
360
400
440
480
520
560
(Text File) Component at scan 28738 (200.742 min) [Model = +228u] in D:\APRICOL KERNEL.D\DATA.MS
281
100
211 95
50
47
228
120
80
176
270 247
154 0
306.2
430 385.2
212.1
50
228.1
100 40
80
120
160
270.1 200 240 280 320 360 400 Head to Tail MF=386 RMF=660
440
480
520
560
480
520
560
270.1
100
228.1
50 167.1 0
353
253.1 167.1
312
C25H42N8O8
212.1 253.1
40
80
120
160
200
240
306.2 280
320
(nist_msms2) Val-Pro-Asp-Pro-Arg [M-H]- IT 35% P=581.3
385.2 360
400
440
69
100
107 400
213 98 137 75 50
161
273
42 60
124
85
149
416 428
246
177
288 197
226
355 329
302 0
60
90
120
150
180
210
240
270
300
330
360
390
420
450
(Text File) Component at scan 28842 (201.461 min) [Model = +396u] in D:\APRICOL KERNEL.D\DATA.MS
69
100
107
400
213 98 137
75 50
42
60
85
124
161
149
273 177
246 197
416
288
226
302
329
355
0 302.0727
374.0263
50
100 60
90
120
150
180 210 240 270 300 Head to Tail MF=367 RMF=606
330
396.0287 360 390 420
450
396.0287
100 F Cl NHF Cl O F
50
NN 0
60
90
120
150
180
302.0727 210
(nist_msms) Bixafen [M+Na]+ IT-FT 35% P=436
240
270
300
330
360
390
420
450
107
100
399 120 256 229
73 145
50
172 127
202
164 216
0
90
120
150
180
210
287
247
240
303 329
270
300
330
360
390
420
(Text File) Component at scan 28849 (201.510 min) [Model = +256u] in D:\APRICOL KERNEL.D\DATA.MS
107
100
399
120
256
229
73 145
50
172
127
202
0
287 303
247
216
329
206.2648 247.1034
50
399.0752 100 90
120
150
229.0929 180 210 240 270 300 Head to Tail MF=448 RMF=918
330
360
390
420
229.0929
100
399.0752 S 50 247.1034
O
F F
0
O
N N F
206.2648 90
120
150
180
210
240
(nist_msms) Thiazopyr [M+Na]+ IT-FT 35% P=419.1
270
300
F 330
F
360
390
420
396
100
50
120
41 57 67 79 93 0
60
90
213 159 228
185 120
150
180
210
240
274 270
302 300
414
339 330
360
390
420
446 450
(Text File) Component at scan 28924 (202.026 min) [Model = +397u, -354u] in D:\APRICOL KERNEL.D\DATA.MS
396
100
50 41 57
120 79
159
0
213 228
185
274
302
414
339
309.4
369.3
50
352.2
100 60
90
120
150
180 210 240 270 300 Head to Tail MF=713 RMF=782
330
360
396.2 390 420
450
396.2
100 N
O
HN N N O N N
50
352.2
369.3
309.4 0
446
60
90
120
150
180
210
240
270
300
(nist_msms) Purmorphamine [M+2H]2+=>439.2=>396.3 IT 35% P=396.3
330
360
390
420
450
55
100
246
50
41 77 94
273 132 178
0
60
90
120
150
180
281
214 230
210
426
323
240
270
300
408
330
360
390
420
(Text File) Component at scan 28993 (202.502 min) [Model = +253u] in D:\APRICOL KERNEL.D\DATA.MS
55
100
246
50
41
77
94
273
132
178
281
214 230
323
408
426
0 253.0 281.0 50
100 60
90
120
296.0 150 180 210 240 270 300 Head to Tail MF=328 RMF=463
330
360
390
420
296.0
100
NH Cl N
50
N N
253.0 281.0 0
60
90
120
150
180
210
(nist_msms) Clozapine [M+H]+=>296.0 IT 35% P=296
240
270
300
330
360
390
420
55
100
70 265
137 82 43
159
109
50
149 125 173 426
99
202
220
283
257
183 0
60
90
120
150
180
305
408
314
397 347 365
210
240
270
300
330
360
390
416
420
450
(Text File) Component at scan 29314 (204.717 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
55
100
70 43
265
137
82
159
109 125
50
173
99 183
202 220
257
426 408 416
283 305 338
365
0
408
443
50
100 60
90
120
150
180 210 240 270 300 Head to Tail MF=504 RMF=692
330
360
390
426 420 450
426
100 H
OH
50
O OH
0
N
60
90
120
150
180
OH 210
HO O O 240
O NH2 270
(nist_msms) β-Apooxytetracycline [M+H]+ QQQ 15V P=443.1
408 300
330
360
390
420
443 450
55
100
95
43 83 73 67
50
109
265
129
428 159 199 184
0
60
90
120
150
180
241
210
290
240
270
300
321
330
412 365 360
390
420
450
(Text File) Component at scan 29355 (204.998 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
55
100 43
83
95
50
265
109 129 159
199
241
428 290
321
412
365
0
412
445
50
100 60
90
120
150
180 210 240 270 300 Head to Tail MF=455 RMF=455
330
360
390
428 420 450
428
100 OH
O
OH O OH
O NH2
50 H 0
OH
H
OH N 412
60
90
120
150
180
210
(nist_msms) Doxycycline [M+H]+ IT 22% P=445.2
240
270
300
330
360
390
420
445 450
100
43
81 67 117 130 408
99
50
173 209 188
40
80
120
160
293
228
89
0
265
200
240
425 440
323
280
320
360
400
440
480
520
560
(Text File) Component at scan 29405 (205.343 min) [Model = +408u] in D:\APRICOL KERNEL.D\DATA.MS
100
43 81 117 99
50
188
89 0
70.0648
408
173 209
265
293
425
323 316.1287
127.0865
506.2534
569.2941
50
100 40
80
120
160
200 240 280 320 360 Head to Tail MF=266 RMF=310
436.0189 400 440 480
560
436.0189
100
C89H147N33O27S2
50
0
520
70.0648 40
80
127.0865 120
160
506.2534
316.1287 200
240
280
320
(nist_msms2) Properdistatin [M+5H]5+ HCD 13eV P=435.8
360
400
440
480
520
569.2941 560
285
100
50
55 71 0
60
91 106
147 158
90
120
150
229
177 180
210
246
240
267 270
300
330
300
330
355 360
397 390
457 420
450
(Text File) Component at scan 29524 (206.164 min) [Model = +285u, -328u] in D:\APRICOL KERNEL.D\DATA.MS
285
100
50 55 0
71 91 106
147
95.0851 135.1165
229 246 267
177
330 355
300
397
457
189.1268
50
100 60
90
120
150
285.2204 180 210 240 270 300 330 Head to Tail MF=543 RMF=784
360
390
420
450
285.2204
100
H
H
OH
H 50
0
OH
HO
95.0851 135.1165 60
90
120
150
OH
189.1268 180
210
240
270
(nist_msms) (+)-Aphidicolin [M+H-3H2O]+ HCD 17V P=285.2
300
330
360
390
420
450
44
100
69 55
50
77
207 117 129
91 51
0
20
40
85
60
80
100
147
120
191
171
95
140
281
267
164
160
180
200
220
240
260
280
(Text File) Component at scan 33624 (234.433 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
44
100
55
69 77
50
207 91 85 95
51
117 129 147
0 28
67 79
94 106 122
42 58
50
147
171 164
267 225
163 176
133
281
191
250
267
190 207
100
72 20
40
60
80
100 120 140 160 180 200 Head to Tail MF=413 RMF=451
220
240
280
72
100
50
58 42
122 67 79
28 20
40
60
80
94 106 100
120
190
133 147 140
163 176 160
180
(mainlib) 1-(2-Acetoxyethyl)-3,6-diazahomoadamantan-9-one oxime
O
N
O
N 225
200
OH
N
207
0
260
220
250 240
267
260
280
313
100
69 55 50
83 43
262
129 95
339
239
110 576
208 169 0
50
100
150
300 200
250
300
357 350
394 400
477 450
503 500
550
600
(Text File) Component at scan 35574 (247.881 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
313
100 69 50
43
83 95
262
129
339
239 169
208
357
0
576
477 503
394
50
100 50
100
150
200
250 300 350 400 Head to Tail MF=748 RMF=748
450
500
575.3780
100
C51H100N22O11
50
0
575.3780 550 600
50
100
150
200
250
300
350
400
(nist_msms2) Protein Kinase C Substrate [M-2H]2- IT-FT 35% P=597.4
450
500
550
600
95
100
55 81
67
339
41 50
207 139
264
171
281 308 324
369 394
0
50
100
150
200
250
300
350
602
491
400
450
500
550
600
(Text File) Component at scan 36742 (255.936 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
100
95 55 81 67
50
339
41
139 171
207
264 281 308
369
0
394
602
491
50
100 50
100
150
339.1681 200 250 300 350 400 Head to Tail MF=568 RMF=857
450
500
550
600
500
550
600
339.1681
100
O O 50
N N O
0
50
100
150
200
250
300
(nist_msms) Pinoxaden [M+Na]+ IT-FT 35% P=423.2
350
400
450
O
603
100
97 44 50
263 337
70
151 136 165 277
204
0
60
120
180
298
240
395
300
360
449
420
620
491
480
540
600
660
720
(Text File) Component at scan 36798 (256.318 min) [Model = +603u] in D:\APRICOL KERNEL.D\DATA.MS
603
100 97
44 50
263 70
337
151 165
277
204 0
321
395
449 491
620
394.1 441.1
309.1
735.2
50
100 60
120
180
240
300 360 420 480 Head to Tail MF=402 RMF=675
540
O HO
720
HO
O
O
O
120
O 180
O
OH OH
309.1 60
OH
O
H
O OH
OH O
H
O
HO 0
660
603.2
100
50
603.2 600
240
300
394.1 441.1 360
(nist_msms) Eleutheroside E [M+Na]+ IT 35% P=765.3
420
735.2 480
540
600
660
720
603
100
97 44 50
263 337
70
151 136 165 277
204
298 321
395
449
620
491
463 0
50
100
150
200
250
300
350
400
450
500
550
600
(Text File) Component at scan 36798 (256.318 min) [Model = +603u] in D:\APRICOL KERNEL.D\DATA.MS
603
100 97
44
263 70
50
165
277
204 0
337
151
56.9 89.0
133.0 177.1 221.1
321
395
409.1 447.1 491.1
277.1 321.2
620
449 491 463 559.2
50
100 50
100
150
200
250 300 350 400 Head to Tail MF=356 RMF=573
450
500
550
603.2
100 O 50
0
603.2 600
O
O
44.9 50
89.0 100
O
O
150
O
O
133.0 177.1 221.1 200
O
O
OH
277.1 321.2 365.2 409.1 447.1 491.1 250
300
350
400
450
(nist_msms) p-tert-Octylphenol nonaglycol ether [M+H]+ QQQ 13V P=603.4
500
559.2 550
600
57
100
105
69
43
281
97 50
85
147 131 171
239
201
339
256
298
382
355
369 0
30
60
90
120
150
180
210
240
270
300
330
360
390
(Text File) Component at scan 37016 (257.822 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS
57
100
281
105
69
43
97 85
50
131
147 171
0
201
223
239 256
298
139 153167 181195 209 223237 252 266280 294 308 97
339 355
382 369
335 349 363 378
111
83 43 55
50
69 100 30
60
90
125 120
150 180 210 240 270 Head to Tail MF=401 RMF=409
300
330
360
390
125
100 69 43 55
50
83 97 0
111 139153167181195209223237251265279 294308
30
60
90
120
150
180
(mainlib) Cyclohexane, 1,3,5-trimethyl-2-octadecyl-
210
240
270
300
335 349363 378 330
360
390