ACCESSION: EA274312
RECORD_TITLE: Oxazepam; LC-ESI-ITFT; MS2; 75%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 4455
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  77.0386 1 C6H5+ 77.0386 0.43
  93.0573 1 C6H7N+ 93.0573 0.32
  104.0495 1 C7H6N+ 104.0495 0.62
  105.0448 1 C6H5N2+ 105.0447 0.62
  118.0525 1 C7H6N2+ 118.0525 0
  126.0105 1 C6H5ClN+ 126.0105 -0.34
  128.0262 1 C6H7ClN+ 128.0262 0.13
  138.0105 1 C7H5ClN+ 138.0105 -0.24
  139.0056 1 C6H4ClN2+ 139.0058 -1.38
  145.0509 1 C7H5N4+ 145.0509 0.26
  152.0136 1 C7H5ClN2+ 152.0136 -0.05
  153.0214 1 C7H6ClN2+ 153.0214 -0.01
  163.0058 1 C8H4ClN2+ 163.0058 -0.01
  164.0009 1 C10N2O+ 164.0005 2.35
  166.0056 1 C8H5ClNO+ 166.0054 1.22
  178.0652 1 C13H8N+ 178.0651 0.36
  179.073 1 C13H9N+ 179.073 0.11
  195.0916 1 C13H11N2+ 195.0917 -0.28
  205.0759 1 C14H9N2+ 205.076 -0.85
  206.0834 1 C14H10N2+ 206.0838 -2.09
  207.0679 1 C14H9NO+ 207.0679 0.02
  214.0418 1 C13H9ClN+ 214.0418 -0.16
  229.0528 1 C13H10ClN2+ 229.0527 0.3
  231.0683 1 C13H12ClN2+ 231.0684 -0.18
  241.0527 1 C14H10ClN2+ 241.0527 0.07
  257.0476 1 C14H10ClN2O+ 257.0476 0.09
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  77.0386 6075.8 19
  93.0573 44946 142
  104.0495 258146.7 820
  105.0448 3151.8 10
  118.0525 14672.3 46
  126.0105 8104 25
  128.0262 59383.1 188
  138.0105 25876.1 82
  139.0056 8680.9 27
  145.0509 3304.4 10
  152.0136 2082.3 6
  153.0214 63840.5 202
  163.0058 100743 320
  164.0009 4694.3 14
  166.0056 7869.9 25
  178.0652 3269.1 10
  179.073 3880.6 12
  195.0916 15910.6 50
  205.0759 8523.3 27
  206.0834 4279.3 13
  207.0679 7581.6 24
  214.0418 12796.3 40
  229.0528 23501.5 74
  231.0683 29339.7 93
  241.0527 314229.2 999
  257.0476 14179.4 45
