ACCESSION: MSBNK-Eawag-EQ00274303
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 7.837 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: splash10-0006-0190000000-ded0989ad762e35648ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0572 C6H7N+ 1 93.0573 -1.24
  104.0494 C7H6N+ 1 104.0495 -0.84
  128.0261 C6H7ClN+ 2 128.0262 -0.77
  153.0213 C7H6ClN2+ 2 153.0214 -0.77
  166.0053 C8H5ClNO+ 2 166.0054 -1
  231.0681 C13H12ClN2+ 1 231.0684 -1.04
  241.0524 C14H10ClN2+ 1 241.0527 -1.39
  257.0467 C14H10ClN2O+ 1 257.0476 -3.74
  269.0473 C15H10ClN2O+ 1 269.0476 -1.12
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  93.0572 1583792.8 12
  104.0494 14817420 121
  128.0261 8265329 67
  153.0213 3265481.2 26
  166.0053 4287420 35
  231.0681 21479888 176
  241.0524 121860832 999
  257.0467 1236095.6 10
  269.0473 20599276 168
//
