ACCESSION: MSBNK-UoB-XB000901
RECORD_TITLE: omeprazole_BTP_M1; 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 9604

CH$NAME: omeprazole_BTP_M1
CH$NAME: Omeprazole sulfone
CH$NAME: 6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfonyl]-1H-benzimidazole
CH$COMPOUND_CLASS: N/A; Biotransformation product
CH$FORMULA: C₁₇H₁₉N₃O₄S
CH$EXACT_MASS: 361.1096
CH$SMILES: CC1=CN=C(C(=C1OC)C)CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC
CH$IUPAC: InChI=1S/C17H19N3O4S/c1-10-8-18-15(11(2)16(10)24-4)9-25(21,22)17-19-13-6-5-12(23-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
CH$LINK: CAS 88546-55-8
CH$LINK: CHEBI 166518
CH$LINK: PUBCHEM CID:145900
CH$LINK: INCHIKEY IXEQEYRTSRFZEO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 128709

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 0.008 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$SPLASH: splash10-014j-2900000000-382860f34e9823ac21f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.71
  53.0386 C4H5+ 1 53.0386 0.44
  65.0386 C5H5+ 1 65.0386 0.48
  66.0464 C5H6+ 1 66.0464 0.6
  77.0386 C6H5+ 1 77.0386 0.64
  78.0464 C6H6+ 1 78.0464 0.49
  79.0417 C5H5N+ 1 79.0417 0.48
  79.0543 C6H7+ 1 79.0542 0.49
  91.0543 C7H7+ 1 91.0542 0.46
  93.0574 C6H7N+ 1 93.0573 0.61
  93.0699 C7H9+ 1 93.0699 0.54
  94.0652 C6H8N+ 1 94.0651 0.88
  95.0492 C6H7O+ 1 95.0491 0.73
  105.0448 C6H5N2+ 1 105.0447 0.51
  106.0526 C6H6N2+ 1 106.0525 0.45
  106.0652 C7H8N+ 1 106.0651 0.46
  107.073 C7H9N+ 1 107.073 0.79
  108.0808 C7H10N+ 1 108.0808 0.49
  118.0653 C8H8N+ 2 118.0651 1.07
  120.0809 C8H10N+ 1 120.0808 0.72
  121.0842 C3H11N3O2+ 1 121.0846 -3.34
  121.0887 C8H11N+ 2 121.0886 1.14
  122.0965 C8H12N+ 1 122.0964 0.47
  134.0475 C7H6N2O+ 2 134.0475 0.19
  136.0758 C8H10NO+ 2 136.0757 0.75
  149.071 C8H9N2O+ 2 149.0709 0.53
  150.0914 C9H12NO+ 3 150.0913 0.51
  151.0992 C9H13NO+ 3 151.0992 0.41
  152.1026 C4H14N3O3+ 1 152.103 -2.13
  166.0863 C9H12NO2+ 2 166.0863 0.43
  167.0897 C4H13N3O4+ 2 167.0901 -2.33
  168.1019 C9H14NO2+ 2 168.1019 0.18
  169.1054 C4H15N3O4+ 2 169.1057 -1.92
  191.1179 C11H15N2O+ 1 191.1179 -0.03
  195.0223 C8H7N2O2S+ 2 195.0223 0.1
  214.0533 C9H12NO3S+ 2 214.0532 0.1
  283.1316 C16H17N3O2+ 1 283.1315 0.24
  298.1552 C17H20N3O2+ 1 298.155 0.54
  362.1171 C17H20N3O4S+ 1 362.1169 0.55
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  51.023 148982.4 130
  53.0386 36278.7 31
  65.0386 125017.6 109
  66.0464 47854.3 41
  77.0386 129199.1 113
  78.0464 29255.1 25
  79.0417 55943.6 48
  79.0543 58888.4 51
  91.0543 98838.7 86
  93.0574 26778.5 23
  93.0699 53930.7 47
  94.0652 60340.8 52
  95.0492 222870.2 194
  105.0448 113746.7 99
  106.0526 89988 78
  106.0652 80152.5 70
  107.073 30088.2 26
  108.0808 100702 88
  118.0653 28718.2 25
  120.0809 368442.3 322
  121.0842 31389.6 27
  121.0887 26235.4 22
  122.0965 47338.3 41
  134.0475 37329.3 32
  136.0758 146285.1 127
  149.071 589411.1 515
  150.0914 253900.8 222
  151.0992 235132.3 205
  152.1026 27190.3 23
  166.0863 173988 152
  167.0897 25829.1 22
  168.1019 1142053 999
  169.1054 117917.6 103
  191.1179 41078.8 35
  195.0223 256623.6 224
  214.0533 104149.4 91
  283.1316 39187.3 34
  298.1552 124179.2 108
  362.1171 331291.9 289
//