ACCESSION: MSBNK-Eawag-EA274305
RECORD_TITLE: Oxazepam; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0006-0490000000-31f82dff12f0e9088719
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0573 C6H7N+ 1 93.0573 0.42
  104.0496 C7H6N+ 1 104.0495 1
  118.0525 C7H6N2+ 1 118.0525 -0.34
  128.0263 C6H7ClN+ 2 128.0262 0.76
  138.0105 C7H5ClN+ 2 138.0105 0.27
  153.0215 C7H6ClN2+ 2 153.0214 0.44
  156.0212 C7H7ClNO+ 2 156.0211 1.1
  163.0059 C8H4ClN2+ 2 163.0058 0.78
  166.0055 C8H5ClNO+ 2 166.0054 0.55
  181.0167 C8H6ClN2O+ 2 181.0163 2.17
  195.0917 C13H11N2+ 1 195.0917 0.28
  207.0678 C14H9NO+ 2 207.0679 -0.27
  214.0423 C13H9ClN+ 1 214.0418 2.46
  216.0568 C13H11ClN+ 1 216.0575 -2.79
  229.0527 C13H10ClN2+ 1 229.0527 -0.1
  231.0685 C13H12ClN2+ 1 231.0684 0.72
  241.053 C14H10ClN2+ 1 241.0527 1.15
  242.0359 C14H9ClNO+ 1 242.0367 -3.26
  257.0478 C14H10ClN2O+ 1 257.0476 0.83
  269.0478 C15H10ClN2O+ 1 269.0476 0.68
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  93.0573 42059.1 36
  104.0496 395145.4 338
  118.0525 6336.3 5
  128.0263 159414.5 136
  138.0105 16157.7 13
  153.0215 136230.6 116
  156.0212 8984 7
  163.0059 90798 77
  166.0055 39366.1 33
  181.0167 5631.5 4
  195.0917 19240.8 16
  207.0678 16691.8 14
  214.0423 14013.7 12
  216.0568 5444.3 4
  229.0527 16498.4 14
  231.0685 285096.9 244
  241.053 1166035.8 999
  242.0359 8315.6 7
  257.0478 28725.3 24
  269.0478 68616.9 58
//