ACCESSION: MSBNK-UoB-XB000902
RECORD_TITLE: omeprazole_BTP_M2; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+
DATE: 2023.05.03
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 9605
CH$NAME: omeprazole_BTP_M2
CH$NAME: Hydroxyomeprazole
CH$NAME: [4-methoxy-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methylpyridin-3-yl]methanol
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C17H19N3O4S
CH$EXACT_MASS: 361.1096
CH$SMILES: CC1=C(C(=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)OC)CO)OC
CH$IUPAC: InChI=1S/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)
CH$LINK: CAS
981-24-8
CH$LINK: CHEBI
63840
CH$LINK: PUBCHEM
CID:119560
CH$LINK: INCHIKEY
CMZHQFXXAAIBKE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
106763
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.012 min
MS$FOCUSED_ION: BASE_PEAK 362.1168
MS$FOCUSED_ION: PRECURSOR_M/Z 362.1169
MS$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: splash10-03dj-1930000000-1e206750f604047a2816
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.81
65.0385 C5H5+ 1 65.0386 -0.45
67.0542 C5H7+ 1 67.0542 -0.81
77.0386 C6H5+ 1 77.0386 -0.15
79.0542 C6H7+ 1 79.0542 -0.62
80.0495 C5H6N+ 1 80.0495 -0.24
94.0651 C6H8N+ 1 94.0651 0.06
95.0491 C6H7O+ 1 95.0491 -0.24
105.0447 C6H5N2+ 1 105.0447 -0.26
106.0525 C6H6N2+ 1 106.0525 -0.2
106.0651 C7H8N+ 1 106.0651 -0.37
108.0807 C7H10N+ 1 108.0808 -1.1
108.998 C5H3NS+ 1 108.9981 -0.24
120.0808 C8H10N+ 1 120.0808 -0.01
121.0886 C8H11N+ 1 121.0886 0.01
122.06 C7H8NO+ 1 122.06 -0.02
122.092 C3H12N3O2+ 1 122.0924 -3.54
123.0679 C7H9NO+ 1 123.0679 0.38
124.0757 C7H10NO+ 1 124.0757 -0.15
135.0138 C7H5NS+ 1 135.0137 0.33
136.0758 C8H10NO+ 2 136.0757 0.98
138.0914 C8H12NO+ 3 138.0913 0.21
149.071 C8H9N2O+ 2 149.0709 0.23
152.0706 C8H10NO2+ 2 152.0706 -0.24
153.074 C3H11N3O4+ 2 153.0744 -2.96
166.0862 C9H12NO2+ 2 166.0863 -0.07
167.0941 C9H13NO2+ 2 167.0941 0.26
168.0656 C8H10NO3+ 1 168.0655 0.5
168.0975 C4H14N3O4+ 2 168.0979 -2.4
179.0274 C8H7N2OS+ 1 179.0274 0.1
182.0812 C9H12NO3+ 1 182.0812 0.09
184.0968 C9H14NO3+ 1 184.0968 -0.22
185.1002 C10H17OS+ 1 185.0995 3.88
196.0426 C9H10NO2S+ 1 196.0427 -0.21
197.0495 C9H11NO2S+ 1 197.0505 -4.84
214.0532 C9H12NO3S+ 2 214.0532 0.03
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
53.0385 74082.2 57
65.0385 53413.2 41
67.0542 34791.3 27
77.0386 30598.3 23
79.0542 49249.1 38
80.0495 60457.1 47
94.0651 117749 91
95.0491 57583.7 44
105.0447 36258.6 28
106.0525 39457.8 30
106.0651 113262.8 88
108.0807 25683.8 19
108.998 30241.3 23
120.0808 67218.6 52
121.0886 277464.4 215
122.06 42475.4 33
122.092 20702.6 16
123.0679 24176.9 18
124.0757 48928.4 38
135.0138 27772.9 21
136.0758 24665.4 19
138.0914 45831.9 35
149.071 439037.8 341
152.0706 636564.8 495
153.074 53691.1 41
166.0862 61286.4 47
167.0941 403473.1 313
168.0656 32282.6 25
168.0975 40797.4 31
179.0274 199895.5 155
182.0812 36022.6 28
184.0968 391091.9 304
185.1002 37085.3 28
196.0426 322568.8 250
197.0495 41286.8 32
214.0532 1283976.1 999
//
