ACCESSION: MSBNK-Eawag-EA274307
RECORD_TITLE: Oxazepam; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0w2c-1920000000-c885875f53b407082d2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.43
  79.0541 C6H7+ 1 79.0542 -1.98
  86.9997 C4H4Cl+ 1 86.9996 1.33
  90.0336 C6H4N+ 1 90.0338 -2.17
  93.0573 C6H7N+ 1 93.0573 0.1
  95.0491 C6H7O+ 1 95.0491 -0.43
  98.9995 C5H4Cl+ 1 98.9996 -1.36
  100.0182 C7H2N+ 1 100.0182 -0.15
  104.0495 C7H6N+ 1 104.0495 0.71
  105.0447 C6H5N2+ 1 105.0447 -0.61
  117.0448 C7H5N2+ 1 117.0447 1.07
  118.0526 C7H6N2+ 1 118.0525 0.6
  126.0105 C6H5ClN+ 2 126.0105 0.21
  128.0262 C6H7ClN+ 2 128.0262 0.13
  138.0105 C7H5ClN+ 2 138.0105 0.27
  139.0058 C6H4ClN2+ 2 139.0058 0.34
  145.0508 C7H5N4+ 1 145.0509 -0.5
  151.0547 C12H7+ 1 151.0542 3.07
  152.0137 C7H5ClN2+ 2 152.0136 0.94
  152.0624 C12H8+ 1 152.0621 2.16
  153.0214 C7H6ClN2+ 2 153.0214 0.12
  163.0058 C8H4ClN2+ 2 163.0058 0.17
  164.0011 C10N2O+ 1 164.0005 3.39
  166.0053 C8H5ClNO+ 2 166.0054 -0.95
  178.0646 C13H8N+ 1 178.0651 -2.73
  179.0008 C8H4ClN2O+ 2 179.0007 0.91
  179.0728 C13H9N+ 1 179.073 -1.12
  180.0807 C13H10N+ 1 180.0808 -0.64
  194.0837 C13H10N2+ 1 194.0838 -0.67
  195.0917 C13H11N2+ 1 195.0917 0.08
  205.0761 C14H9N2+ 1 205.076 0.12
  206.0842 C14H10N2+ 1 206.0838 1.65
  207.0679 C14H9NO+ 2 207.0679 0.12
  214.0423 C13H9ClN+ 1 214.0418 2.27
  229.0527 C13H10ClN2+ 1 229.0527 0.08
  231.0682 C13H12ClN2+ 1 231.0684 -0.57
  239.037 C14H8ClN2+ 1 239.0371 -0.18
  241.0528 C14H10ClN2+ 1 241.0527 0.28
  257.0474 C14H10ClN2O+ 1 257.0476 -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
//