ACCESSION: MSBNK-Eawag-EQ00274306
RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-0w2c-3910000000-4d75429bd4f5799a37e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.57
  51.0229 C4H3+ 1 51.0229 -0.98
  53.0386 C4H5+ 1 53.0386 -0.47
  75.0228 C6H3+ 1 75.0229 -1.7
  77.0385 C6H5+ 1 77.0386 -1.29
  79.0541 C6H7+ 1 79.0542 -1.73
  86.9996 C4H4Cl+ 1 86.9996 0.44
  90.0339 C6H4N+ 1 90.0338 0.64
  91.0415 C6H5N+ 1 91.0417 -2.02
  93.0573 C6H7N+ 1 93.0573 -0.33
  95.0491 C6H7O+ 1 95.0491 -0.58
  98.9995 C5H4Cl+ 1 98.9996 -0.87
  100.018 C7H2N+ 1 100.0182 -2
  104.0494 C7H6N+ 1 104.0495 -0.69
  105.0446 C6H5N2+ 1 105.0447 -0.97
  117.0448 C7H5N2+ 1 117.0447 0.78
  118.029 C7H4NO+ 2 118.0287 1.83
  118.0524 C7H6N2+ 1 118.0525 -0.93
  126.0104 C6H5ClN+ 2 126.0105 -1.18
  128.0261 C6H7ClN+ 2 128.0262 -0.17
  129.01 C6H6ClO+ 1 129.0102 -1.52
  129.0447 C8H5N2+ 1 129.0447 -0.3
  135.9947 C7H3ClN+ 2 135.9949 -1.49
  138.0104 C7H5ClN+ 2 138.0105 -0.54
  139.0057 C6H4ClN2+ 2 139.0058 -0.5
  151.0058 C7H4ClN2+ 2 151.0058 0.29
  152.0135 C7H5ClN2+ 2 152.0136 -0.19
  152.0618 C12H8+ 1 152.0621 -1.48
  153.0213 C7H6ClN2+ 2 153.0214 -0.77
  154.0053 C7H5ClNO+ 2 154.0054 -1
  163.0056 C8H4ClN2+ 2 163.0058 -1.11
  164.0008 C10N2O+ 1 164.0005 1.81
  166.0054 C8H5ClNO+ 2 166.0054 -0.17
  177.0569 C13H7N+ 1 177.0573 -2.25
  178.0648 C13H8N+ 1 178.0651 -1.79
  179.0731 C13H9N+ 1 179.073 0.62
  181.0163 C8H6ClN2O+ 2 181.0163 -0.35
  194.084 C13H10N2+ 1 194.0838 0.53
  195.0916 C13H11N2+ 1 195.0917 -0.31
  205.0759 C14H9N2+ 1 205.076 -0.38
  206.0833 C14H10N2+ 1 206.0838 -2.5
  207.068 C14H9NO+ 2 207.0679 0.66
  214.0418 C13H9ClN+ 1 214.0418 -0.01
  229.0525 C13H10ClN2+ 1 229.0527 -0.82
  241.0524 C14H10ClN2+ 1 241.0527 -1.07
  257.0475 C14H10ClN2O+ 1 257.0476 -0.29
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  50.0151 552922.9 15
  51.0229 1387671.8 39
  53.0386 3172672.8 89
  75.0228 870855.2 24
  77.0385 2391312.2 67
  79.0541 612848.8 17
  86.9996 731433.3 20
  90.0339 1806950 50
  91.0415 386877.8 10
  93.0573 14389574 405
  95.0491 10887857 306
  98.9995 1178578.9 33
  100.018 1217341.5 34
  104.0494 35483460 999
  105.0446 3049882.8 85
  117.0448 774847.6 21
  118.029 476682.6 13
  118.0524 6279032.5 176
  126.0104 2345197.5 66
  128.0261 2164301.8 60
  129.01 2638313.8 74
  129.0447 392976.2 11
  135.9947 825380.1 23
  138.0104 4572110.5 128
  139.0057 4332513.5 121
  151.0058 548022.2 15
  152.0135 475781.6 13
  152.0618 1589584.1 44
  153.0213 3509018 98
  154.0053 1380346.6 38
  163.0056 14841736 417
  164.0008 5799973.5 163
  166.0054 577916.7 16
  177.0569 479197.3 13
  178.0648 1197183.1 33
  179.0731 1151113.9 32
  181.0163 1821430.2 51
  194.084 1168140.1 32
  195.0916 2260279.2 63
  205.0759 4383498.5 123
  206.0833 603828.1 17
  207.068 358615.7 10
  214.0418 1150703.1 32
  229.0525 2292624.8 64
  241.0524 9249741 260
  257.0475 387770.8 10
//
