ACCESSION: EA274307
RECORD_TITLE: Oxazepam; LC-ESI-ITFT; MS2; 90%; R=7500; [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 90 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  77.0386 1 C6H5+ 77.0386 0.43
  79.0541 1 C6H7+ 79.0542 -1.98
  86.9997 1 C4H4Cl+ 86.9996 1.33
  90.0336 1 C6H4N+ 90.0338 -2.17
  93.0573 1 C6H7N+ 93.0573 0.1
  95.0491 1 C6H7O+ 95.0491 -0.43
  98.9995 1 C5H4Cl+ 98.9996 -1.36
  100.0182 1 C7H2N+ 100.0182 -0.15
  104.0495 1 C7H6N+ 104.0495 0.71
  105.0447 1 C6H5N2+ 105.0447 -0.61
  117.0448 1 C7H5N2+ 117.0447 1.07
  118.0526 1 C7H6N2+ 118.0525 0.6
  126.0105 1 C6H5ClN+ 126.0105 0.21
  128.0262 1 C6H7ClN+ 128.0262 0.13
  138.0105 1 C7H5ClN+ 138.0105 0.27
  139.0058 1 C6H4ClN2+ 139.0058 0.34
  145.0508 1 C7H5N4+ 145.0509 -0.5
  151.0547 1 C12H7+ 151.0542 3.07
  152.0137 1 C7H5ClN2+ 152.0136 0.94
  152.0624 1 C12H8+ 152.0621 2.16
  153.0214 1 C7H6ClN2+ 153.0214 0.12
  163.0058 1 C8H4ClN2+ 163.0058 0.17
  164.0011 1 C10N2O+ 164.0005 3.39
  166.0053 1 C8H5ClNO+ 166.0054 -0.95
  178.0646 1 C13H8N+ 178.0651 -2.73
  179.0008 1 C8H4ClN2O+ 179.0007 0.91
  179.0728 1 C13H9N+ 179.073 -1.12
  180.0807 1 C13H10N+ 180.0808 -0.64
  194.0837 1 C13H10N2+ 194.0838 -0.67
  195.0917 1 C13H11N2+ 195.0917 0.08
  205.0761 1 C14H9N2+ 205.076 0.12
  206.0842 1 C14H10N2+ 206.0838 1.65
  207.0679 1 C14H9NO+ 207.0679 0.12
  214.0423 1 C13H9ClN+ 214.0418 2.27
  229.0527 1 C13H10ClN2+ 229.0527 0.08
  231.0682 1 C13H12ClN2+ 231.0684 -0.57
  239.037 1 C14H8ClN2+ 239.0371 -0.18
  241.0528 1 C14H10ClN2+ 241.0527 0.28
  257.0474 1 C14H10ClN2O+ 257.0476 -0.84
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  77.0386 43597.9 95
  79.0541 5922.3 12
  86.9997 5061.3 11
  90.0336 11557.2 25
  93.0573 114796.2 250
  95.0491 5857.5 12
  98.9995 7512 16
  100.0182 3797.3 8
  104.0495 458182.3 999
  105.0447 14148.2 30
  117.0448 8315.7 18
  118.0526 60049.9 130
  126.0105 24468.3 53
  128.0262 32174.6 70
  138.0105 49099.3 107
  139.0058 54455.9 118
  145.0508 7786.3 16
  151.0547 8180.3 17
  152.0137 5788.5 12
  152.0624 18206.7 39
  153.0214 79258 172
  163.0058 219358.3 478
  164.0011 63909.4 139
  166.0053 8044.6 17
  178.0646 16942.9 36
  179.0008 7168.1 15
  179.0728 13874.5 30
  180.0807 3122.4 6
  194.0837 13357.5 29
  195.0917 43591.7 95
  205.0761 39543.8 86
  206.0842 10300.3 22
  207.0679 6392.5 13
  214.0423 21616.5 47
  229.0527 53788.3 117
  231.0682 4373 9
  239.037 10854.6 23
  241.0528 219790.1 479
  257.0474 17675 38
