ACCESSION: MSBNK-Eawag-EQ00274308
RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 2743
CH$NAME: Oxazepam
CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H11ClN2O2
CH$EXACT_MASS: 286.0509053
CH$SMILES: OC1N=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2NC1=O
CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
CH$LINK: CAS 604-75-1
CH$LINK: CHEBI 7823
CH$LINK: KEGG D00464
CH$LINK: PUBCHEM CID:4616
CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4455
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.837 min
MS$FOCUSED_ION: BASE_PEAK 287.0581
MS$FOCUSED_ION: PRECURSOR_M/Z 287.0582
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 396230952
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0ufs-9400000000-4e3cc6312a901f15da9c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.27
  51.0229 C4H3+ 1 51.0229 -0.3
  53.0021 C3HO+ 1 53.0022 -0.89
  53.0386 C4H5+ 1 53.0386 -0.04
  61.9792 CHClN+ 1 61.9792 -0.72
  62.015 C5H2+ 1 62.0151 -1.42
  63.0229 C5H3+ 1 63.0229 -0.78
  64.018 C4H2N+ 1 64.0182 -2.31
  64.0307 C5H4+ 1 64.0308 -0.68
  65.0022 C4HO+ 1 65.0022 -0.01
  65.0385 C5H5+ 1 65.0386 -0.83
  66.0464 C5H6+ 1 66.0464 -0.28
  72.9839 C3H2Cl+ 1 72.984 -0.85
  74.015 C6H2+ 1 74.0151 -0.92
  75.0229 C6H3+ 1 75.0229 -0.99
  76.0181 C5H2N+ 1 76.0182 -1.6
  76.0306 C6H4+ 1 76.0308 -1.63
  77.0385 C6H5+ 1 77.0386 -1.29
  81.0335 C5H5O+ 1 81.0335 -0.36
  84.9838 C4H2Cl+ 1 84.984 -2.3
  90.0339 C6H4N+ 1 90.0338 0.47
  91.0417 C6H5N+ 1 91.0417 0.08
  92.0493 C6H6N+ 1 92.0495 -2.04
  93.0573 C6H7N+ 1 93.0573 -0.33
  95.0491 C6H7O+ 1 95.0491 -0.5
  98.9997 C5H4Cl+ 1 98.9996 1.13
  99.0102 C7HN+ 1 99.0104 -1.99
  100.0181 C7H2N+ 1 100.0182 -0.78
  102.0461 C8H6+ 1 102.0464 -2.78
  104.0494 C7H6N+ 1 104.0495 -0.99
  105.0447 C6H5N2+ 1 105.0447 -0.24
  108.9841 C6H2Cl+ 1 108.984 1.01
  110.9995 C6H4Cl+ 1 110.9996 -0.7
  116.0369 C7H4N2+ 1 116.0369 0.15
  117.0448 C7H5N2+ 1 117.0447 0.51
  118.0286 C7H4NO+ 1 118.0287 -1.59
  118.0524 C7H6N2+ 1 118.0525 -1.32
  123.9947 C6H3ClN+ 2 123.9949 -0.83
  129.01 C6H6ClO+ 1 129.0102 -1.29
  139.0059 C6H4ClN2+ 2 139.0058 0.71
  139.0543 C11H7+ 1 139.0542 0.18
  140.0491 C10H6N+ 1 140.0495 -2.61
  150.0463 C12H6+ 1 150.0464 -0.42
  151.0544 C12H7+ 1 151.0542 1.01
  152.0618 C12H8+ 1 152.0621 -1.58
  164.001 C10N2O+ 1 164.0005 2.74
  166.0651 C12H8N+ 1 166.0651 -0.08
  167.0732 C12H9N+ 1 167.073 1.4
  169.0646 C12H9O+ 2 169.0648 -0.9
  170.0602 C11H8NO+ 2 170.06 0.75
  177.057 C13H7N+ 1 177.0573 -1.56
  178.0649 C13H8N+ 1 178.0651 -1.02
  179.0598 C12H7N2+ 1 179.0604 -3.2
  193.0757 C13H9N2+ 1 193.076 -1.86
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  50.0151 4061849.2 252
  51.0229 9135934 567
  53.0021 369153.7 22
  53.0386 4049383.2 251
  61.9792 678263.9 42
  62.015 283880.2 17
  63.0229 2903883 180
  64.018 591555.8 36
  64.0307 434743.1 27
  65.0022 178096.5 11
  65.0385 1229942.9 76
  66.0464 4122456.2 256
  72.9839 2391043.5 148
  74.015 2696317.2 167
  75.0229 7011301 435
  76.0181 402199.2 24
  76.0306 245583.9 15
  77.0385 5669726 352
  81.0335 659457.4 40
  84.9838 682121.5 42
  90.0339 1722772.8 107
  91.0417 4200021.5 260
  92.0493 823502 51
  93.0573 5408316 336
  95.0491 16077893 999
  98.9997 2296655.5 142
  99.0102 1977327.5 122
  100.0181 12043579 748
  102.0461 274721.3 17
  104.0494 2397759.8 148
  105.0447 4086355.2 253
  108.9841 682505.3 42
  110.9995 530039.8 32
  116.0369 350690.9 21
  117.0448 418419 25
  118.0286 1702218.4 105
  118.0524 2099386.2 130
  123.9947 1302214.8 80
  129.01 793670.4 49
  139.0059 1085118.5 67
  139.0543 732165.9 45
  140.0491 475035.5 29
  150.0463 2407983.2 149
  151.0544 408084.8 25
  152.0618 1760236.9 109
  164.001 973418 60
  166.0651 932120.8 57
  167.0732 666362.8 41
  169.0646 3162595 196
  170.0602 194684.9 12
  177.057 1832278.1 113
  178.0649 799072.3 49
  179.0598 839925.6 52
  193.0757 1537622.5 95
//
