ACCESSION: MSBNK-Eawag-EA274304
RECORD_TITLE: Oxazepam; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2743

CH$NAME: Oxazepam
CH$NAME: 7-chloranyl-3-oxidanyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₁ClN₂O₂
CH$EXACT_MASS: 286.0509
CH$SMILES: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)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 C07359
CH$LINK: PUBCHEM CID:4616
CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4455
CH$LINK: COMPTOX DTXSID1021087

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 7500
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 9.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 287.059
MS$FOCUSED_ION: PRECURSOR_M/Z 287.0582
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0006-0090000000-74e04f10a2b801bba9ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.057 C6H7N+ 1 93.0573 -3.34
  104.0494 C7H6N+ 1 104.0495 -0.34
  128.0261 C6H7ClN+ 2 128.0262 -0.42
  153.0215 C7H6ClN2+ 2 153.0214 0.44
  156.0211 C7H7ClNO+ 2 156.0211 0.08
  166.0055 C8H5ClNO+ 2 166.0054 0.43
  207.068 C14H9NO+ 2 207.0679 0.6
  216.057 C13H11ClN+ 1 216.0575 -2.28
  231.0683 C13H12ClN2+ 1 231.0684 -0.36
  241.0528 C14H10ClN2+ 1 241.0527 0.2
  242.0357 C14H9ClNO+ 1 242.0367 -4.04
  257.0467 C14H10ClN2O+ 1 257.0476 -3.45
  269.0474 C15H10ClN2O+ 1 269.0476 -0.96
  287.0582 C15H12ClN2O2+ 1 287.0582 -0.04
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  93.057 4267.3 2
  104.0494 93734.2 65
  128.0261 65904.6 46
  153.0215 24702.8 17
  156.0211 20084.9 14
  166.0055 45879.8 32
  207.068 7697.5 5
  216.057 10531.9 7
  231.0683 490155.2 342
  241.0528 1430928.3 999
  242.0357 23247.5 16
  257.0467 16063.1 11
  269.0474 564808 394
  287.0582 102068.1 71
//