ACCESSION: MSBNK-Eawag-EA274312
RECORD_TITLE: Oxazepam; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0f6x-0960000000-38ad8b94aca33eb321e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.43
  93.0573 C6H7N+ 1 93.0573 0.32
  104.0495 C7H6N+ 1 104.0495 0.62
  105.0448 C6H5N2+ 1 105.0447 0.62
  118.0525 C7H6N2+ 1 118.0525 0
  126.0105 C6H5ClN+ 2 126.0105 -0.34
  128.0262 C6H7ClN+ 2 128.0262 0.13
  138.0105 C7H5ClN+ 2 138.0105 -0.24
  139.0056 C6H4ClN2+ 2 139.0058 -1.38
  145.0509 C7H5N4+ 1 145.0509 0.26
  152.0136 C7H5ClN2+ 2 152.0136 -0.05
  153.0214 C7H6ClN2+ 2 153.0214 -0.01
  163.0058 C8H4ClN2+ 2 163.0058 -0.01
  164.0009 C10N2O+ 1 164.0005 2.35
  166.0056 C8H5ClNO+ 2 166.0054 1.22
  178.0652 C13H8N+ 1 178.0651 0.36
  179.073 C13H9N+ 1 179.073 0.11
  195.0916 C13H11N2+ 1 195.0917 -0.28
  205.0759 C14H9N2+ 1 205.076 -0.85
  206.0834 C14H10N2+ 1 206.0838 -2.09
  207.0679 C14H9NO+ 2 207.0679 0.02
  214.0418 C13H9ClN+ 1 214.0418 -0.16
  229.0528 C13H10ClN2+ 1 229.0527 0.3
  231.0683 C13H12ClN2+ 1 231.0684 -0.18
  241.0527 C14H10ClN2+ 1 241.0527 0.07
  257.0476 C14H10ClN2O+ 1 257.0476 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
//