ACCESSION: MSBNK-UoB-XB000900
RECORD_TITLE: omeprazole; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+
DATE: 2023.04.25
AUTHORS: Tara J. Bowen, University of Birmingham
LICENSE: CC BY
PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review)
COMMENT: CONFIDENCE Probable structure by library spectrum match (Level 2a)
COMMENT: INTERNAL_ID 9025
CH$NAME: omeprazole
CH$NAME: 6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C17H19N3O3S
CH$EXACT_MASS: 345.1147
CH$SMILES: CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC
CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
CH$LINK: CAS
73590-58-6
CH$LINK: CHEBI
77260
CH$LINK: KEGG
C07324
CH$LINK: PUBCHEM
CID:4594
CH$LINK: INCHIKEY
SUBDBMMJDZJVOS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4433
AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-FT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.010 min
MS$FOCUSED_ION: BASE_PEAK 346.1219
MS$FOCUSED_ION: PRECURSOR_M/Z 346.122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0
PK$SPLASH: splash10-0f72-1900000000-0a32e53e00b3d23ec307
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.41
67.0542 C5H7+ 1 67.0542 -1.11
77.0386 C6H5+ 1 77.0386 0.58
79.0542 C6H7+ 1 79.0542 0.24
91.0542 C7H7+ 1 91.0542 0.23
92.0494 C6H6N+ 1 92.0495 -0.67
93.0573 C6H7N+ 1 93.0573 0.31
94.0651 C6H8N+ 1 94.0651 -0.28
95.0492 C6H7O+ 1 95.0491 0.54
105.0448 C6H5N2+ 1 105.0447 0.29
106.0652 C7H8N+ 1 106.0651 0.42
107.073 C7H9N+ 1 107.073 0.35
108.0808 C7H10N+ 1 108.0808 0.31
108.998 C5H3NS+ 1 108.9981 -0.39
110.0601 C6H8NO+ 1 110.06 0.89
120.0809 C8H10N+ 1 120.0808 0.72
121.0887 C8H11N+ 1 121.0886 0.58
122.0965 C8H12N+ 1 122.0964 0.63
136.0217 C7H6NS+ 1 136.0215 0.87
136.0757 C8H10NO+ 2 136.0757 0.09
137.0792 C3H11N3O3+ 1 137.0795 -2.49
149.0709 C8H9N2O+ 1 149.0709 0
150.0914 C9H12NO+ 2 150.0913 0.38
151.099 C9H13NO+ 2 151.0992 -0.83
152.1025 C4H14N3O3+ 1 152.103 -2.76
166.0864 C9H12NO2+ 1 166.0863 0.82
168.102 C9H14NO2+ 1 168.1019 0.42
169.1054 C10H17S+ 1 169.1045 4.86
179.0274 C8H7N2OS+ 1 179.0274 0.2
180.0479 C9H10NOS+ 1 180.0478 0.75
198.0583 C9H12NO2S+ 1 198.0583 -0.12
346.1223 C17H20N3O3S+ 1 346.122 0.98
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
65.0386 69827.8 110
67.0542 27728.5 43
77.0386 46259.5 73
79.0542 99988.6 158
91.0542 34244.3 54
92.0494 28846.1 45
93.0573 43305.2 68
94.0651 10525.9 16
95.0492 93196.1 147
105.0448 47721.8 75
106.0652 128974.8 203
107.073 47675 75
108.0808 146507.5 231
108.998 30335.2 47
110.0601 35771.5 56
120.0809 129297 204
121.0887 74270.2 117
122.0965 89554.9 141
136.0217 66816.3 105
136.0757 448708 709
137.0792 38156.9 60
149.0709 177536.3 280
150.0914 85621.8 135
151.099 408185.5 645
152.1025 75005.1 118
166.0864 33338.7 52
168.102 234768.4 371
169.1054 42595.2 67
179.0274 168597.6 266
180.0479 247015 390
198.0583 631606.9 999
346.1223 19138.4 30
//
