ACCESSION: MSBNK-Eawag-EQ00274353
RECORD_TITLE: Oxazepam; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (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 7.819 min
MS$FOCUSED_ION: BASE_PEAK 285.0436
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0436
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 89764423.74
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: splash10-0f96-0690000000-f4348135138f2982cb6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0114 C6H5ClN- 2 126.0116 -1.81
  151.0068 C7H4ClN2- 2 151.0068 -0.37
  154.0067 C7H5ClNO- 2 154.0065 1.38
  179.0018 C8H4ClN2O- 2 179.0018 0.13
  221.0722 C14H9N2O- 1 221.072 0.8
  230.0377 C13H9ClNO- 1 230.0378 -0.44
  240.0221 C14H7ClNO- 1 240.0222 -0.32
  241.0302 C14H8ClNO- 1 241.03 0.7
  242.0381 C14H9ClNO- 1 242.0378 1.21
  257.0488 C14H10ClN2O- 1 257.0487 0.31
  285.0439 C15H10ClN2O2- 1 285.0436 0.78
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  126.0114 153798 331
  151.0068 199118.5 429
  154.0067 229839.7 495
  179.0018 453333.5 977
  221.0722 83307.8 179
  230.0377 112052 241
  240.0221 64227.2 138
  241.0302 463392.3 999
  242.0381 330808 713
  257.0488 238447.5 514
  285.0439 67188.2 144
//
