ACCESSION: MSBNK-Eawag-EQ00274304
RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-0f6x-0790000000-52c0339f26c8ac8881d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0573 C6H7N+ 1 93.0573 -0.25
  95.049 C6H7O+ 1 95.0491 -1.94
  104.0494 C7H6N+ 1 104.0495 -0.77
  118.0523 C7H6N2+ 1 118.0525 -2.35
  128.0261 C6H7ClN+ 2 128.0262 -0.77
  138.0105 C7H5ClN+ 2 138.0105 -0.21
  153.0213 C7H6ClN2+ 2 153.0214 -0.87
  163.0056 C8H4ClN2+ 2 163.0058 -1.11
  166.0053 C8H5ClNO+ 2 166.0054 -0.73
  181.0163 C8H6ClN2O+ 2 181.0163 -0.18
  195.0916 C13H11N2+ 1 195.0917 -0.15
  205.0762 C14H9N2+ 1 205.076 0.89
  207.0675 C14H9NO+ 2 207.0679 -1.92
  214.0416 C13H9ClN+ 1 214.0418 -0.93
  229.0524 C13H10ClN2+ 1 229.0527 -1.42
  231.068 C13H12ClN2+ 1 231.0684 -1.37
  241.0524 C14H10ClN2+ 1 241.0527 -1.32
  257.0471 C14H10ClN2O+ 1 257.0476 -2.08
  269.0476 C15H10ClN2O+ 1 269.0476 -0.21
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  93.0573 7230568 84
  95.049 1043732.2 12
  104.0494 39242944 457
  118.0523 1039947.1 12
  128.0261 11777543 137
  138.0105 3155146.5 36
  153.0213 9080936 105
  163.0056 11470555 133
  166.0053 2531976.8 29
  181.0163 1321106.5 15
  195.0916 1433439.5 16
  205.0762 976382.1 11
  207.0675 1336371 15
  214.0416 1239983.9 14
  229.0524 959698 11
  231.068 7778923 90
  241.0524 85731712 999
  257.0471 1971380.9 22
  269.0476 1600768.6 18
//
