Ident, Presearch Default - InLib = -1647, 100 spectra

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

60

96 108

80

100

126

120

144 140

199

159 160

180

200

220

240

260

280

300

320

340

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

0

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

300

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

80

100

120

140

162 174 185 199 160

180

200

219

239

220

240

256 260


61

100

50

89

42

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

60

80

100

120

140

160

180189 199 180

200

226 239 220

256

240

260

(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


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

40

60

80

123133 100

120

144 151 161171 185 198 212 226 241 256

140

160

180

200

220

240

260


43

100

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


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

40

60

80

123 133 100

120

144 151 161 171

140

160

185 198 180

200

212

226

220

241 240

256 260


100

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

80

100

120

144 138 140

157 172 184 160

180

203 214 200

220

234 240

269 260

280

(Text File) Component at scan 380 (5.204 min) [Model = TIC] in D:\APRICOL KERNEL.D\DATA.MS

77

100

106 43

50

51

60 86

0

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


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

20

40

60

115 126

80

100

144 138

120

140

157 172 184 160

180

203 214 200

220

234 240

269 260

280


77

100

106 43

50

51

60 86

0

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

200

220

240

260

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

80

100

120

151 140

160

172 184 180

203 214 226 200

220

256 240

260


77

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


200

220

240

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

60

80

99

114 126

100

120

141 140

157 168 160

184 194 207 180

200

226 220

244 240

268 260

280


107

100

60

50

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

100 110 120 130 140 150 160 170 180 190 200 210 220


106

100

50 43 51 55

0

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

80

90

131

149

163

185 193

100 110 120 130 140 150 160 170 180 190 200


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

20

30

40

50

60

70

80

90

131

149

163

185 193

100 110 120 130 140 150 160 170 180 190 200


106

100

50 40

51

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

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


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

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


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

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


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


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


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


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


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

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


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


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


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

300

320

300

320


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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

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


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


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

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


69

100

50 60

112 182

0

50 69.0332 100 40

112.0504 80 120

160


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


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

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


100

43 56 105

50

65

79

91

122 133 144

61 0

130.0650

107.0489 56.0492 40 60

80

100


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


69

100

50

41 98 104

48

0

44 27

115

83

50 53

98 50 39 41 100 20

30


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


69

100

50

41 98 104

48

0 29

115

57 98

39 41

50

100 20

30

40


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


100

50

43 105

58

77

95

122 138

89

194

0

50 70.0649 100 60

105.0334 90 120


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


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

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


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


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


43

100

105 122

58

50

75

50

135 95

80

0 27

108

79

100 20

30

40

150

93

39

50

50


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


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


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


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

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


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


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


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


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


135

100 107 79

50 43

91

50 0 29

51

122 152

194

446

63

79

50

107

100 30

60

90


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


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


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


135

100

50

0

105

45 57 75

150 323.1

377.2

441.1

50

100 60

90

135.0 120 150


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


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


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


135

100 79 107

50

51 0

128

89

65

150 152.07

181

50 79.05

107.05

100 40

60

80

100


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


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


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


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


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


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


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


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


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


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


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

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


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


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


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


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


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


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


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


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


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


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


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

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


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

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


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


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

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


135

100

50

79

52

106

193 192.9915

0

50

267 329.0301

78.9594

100 50

135.0318 100 150

200


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


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


117

100

135 77

50

42

50

57

90 85

67

99

0

122

109

149

117.0448

50

100 40

50

60

70


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


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


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


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


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


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


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


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


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


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


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

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


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


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


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


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


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


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


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


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


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

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


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


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


135

100 77 50 107 57 63

46

116 124

92

0

179

77.0386

50

135.0558 100 40

50

60

70

80


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


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


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


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


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


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


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


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


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


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


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


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

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


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


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


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


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


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


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


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


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


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

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


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

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


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


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


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


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

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


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


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


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

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


105

100

50 77 43 0

65

91

64

91

122

148 139 122

51 77 50

100

105 60

90

120


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


105

100

50 43

77 51 57

73

0

83

122

96

148 299

69

51

77

50

100 40

60

80


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


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


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


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


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


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


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


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

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


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


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


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


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


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


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


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


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


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


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


206

100

43

192

50

105 73

58

91

117

133 163

0 40

65 56

77

147 162 176 191

240


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


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

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


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

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


191

100

50 57

42

77 71

88

206

128

107

163

0 206.1

50

100 40

50

60

70

80


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


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

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


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


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


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

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


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

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


100

41 105

73 60

50

87

122 142

167

0 167

202

252

396

279

149 50

100

105 60

90

120


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


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


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


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


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


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


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


107

100

50 60

43

65

0

69 73

92

111

124

138

149

124.0721 50

100 40

50

60

70


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


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

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


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


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


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


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

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


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

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


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

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


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


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


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


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


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


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


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

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


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


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


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


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


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


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


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


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


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

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


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

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


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


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


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


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


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


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

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


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

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


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


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


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


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

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


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


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


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

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


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


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


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


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


100

77 43 60

50 97 117 143

194

0

50

100

100

79.0543 50 100

150

200


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


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


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


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

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


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


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


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


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


60

100

107 77 50

43 89

132

0

193 206.2648

50

100 50

107.0490 100 150

200


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


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


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


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

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


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


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


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


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


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


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


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


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


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


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


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


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


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


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

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


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


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


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


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


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


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


60

100

73 57 50 43 85 82

0

85

19 29

43

20

30

40

50

167


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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

220

240

260

280

300

320

340


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


285

100

50

54 0

90

116

241

192

269

298

313

328 338 353

379

397

270.2 50

100 60

90

120


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


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


100

95 55 81 67

50

339

41

139 171

207

264 281 308

369

0

394

602

491

50

100 50

100

150


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


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


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


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


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


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


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