ACCESSION: EA274313
RECORD_TITLE: Oxazepam; LC-ESI-ITFT; MS2; 90%; R=30000; [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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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
  79.0543 1 C6H7+ 79.0542 0.42
  86.9996 1 C4H4Cl+ 86.9996 0.18
  90.0339 1 C6H4N+ 90.0338 0.49
  93.0573 1 C6H7N+ 93.0573 0.32
  95.0492 1 C6H7O+ 95.0491 0.83
  98.9996 1 C5H4Cl+ 98.9996 0.26
  100.0182 1 C7H2N+ 100.0182 0.75
  104.0495 1 C7H6N+ 104.0495 0.71
  105.0448 1 C6H5N2+ 105.0447 0.72
  117.0451 1 C7H5N2+ 117.0447 2.87
  118.0526 1 C7H6N2+ 118.0525 0.17
  126.0106 1 C6H5ClN+ 126.0105 0.69
  128.0262 1 C6H7ClN+ 128.0262 0.29
  129.0447 1 C8H5N2+ 129.0447 -0.5
  138.0105 1 C7H5ClN+ 138.0105 -0.1
  139.0058 1 C6H4ClN2+ 139.0058 -0.02
  145.0508 1 C7H5N4+ 145.0509 -0.29
  151.0542 1 C12H7+ 151.0542 0.09
  152.0135 1 C7H5ClN2+ 152.0136 -0.44
  152.0621 1 C12H8+ 152.0621 0.12
  153.0214 1 C7H6ClN2+ 153.0214 0.18
  163.0058 1 C8H4ClN2+ 163.0058 0.17
  164.0011 1 C10N2O+ 164.0005 3.39
  166.0055 1 C8H5ClNO+ 166.0054 0.25
  172.9774 1 C8ClN3+ 172.9775 -0.79
  178.0651 1 C13H8N+ 178.0651 -0.42
  179.0007 1 C8H4ClN2O+ 179.0007 0.07
  179.0729 1 C13H9N+ 179.073 0
  180.0809 1 C13H10N+ 180.0808 0.75
  194.0838 1 C13H10N2+ 194.0838 -0.41
  195.0917 1 C13H11N2+ 195.0917 0.08
  205.0761 1 C14H9N2+ 205.076 0.22
  206.084 1 C14H10N2+ 206.0838 0.63
  207.0679 1 C14H9NO+ 207.0679 0.31
  214.0419 1 C13H9ClN+ 214.0418 0.26
  229.0528 1 C13H10ClN2+ 229.0527 0.3
  231.0678 1 C13H12ClN2+ 231.0684 -2.43
  239.0361 1 C14H8ClN2+ 239.0371 -3.77
  240.0452 1 C14H9ClN2+ 240.0449 1.47
  241.0526 1 C14H10ClN2+ 241.0527 -0.22
  245.0807 1 C12H11N3O3+ 245.0795 4.89
  257.0476 1 C14H10ClN2O+ 257.0476 0.01
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  77.0386 16346.2 69
  79.0543 2663.3 11
  86.9996 2275.4 9
  90.0339 5089.5 21
  93.0573 53164.6 227
  95.0492 1946 8
  98.9996 6464.7 27
  100.0182 2505.1 10
  104.0495 233447.2 999
  105.0448 8094 34
  117.0451 1715 7
  118.0526 29671.8 126
  126.0106 10166.6 43
  128.0262 20619.1 88
  129.0447 1670.1 7
  138.0105 21942.4 93
  139.0058 19328 82
  145.0508 4649.9 19
  151.0542 4602.5 19
  152.0135 3314.5 14
  152.0621 5830.7 24
  153.0214 37177.3 159
  163.0058 108019.2 462
  164.0011 26845.1 114
  166.0055 3389.4 14
  172.9774 1374 5
  178.0651 6784.3 29
  179.0007 2335.3 9
  179.0729 6930.3 29
  180.0809 2356 10
  194.0838 6452.1 27
  195.0917 20712.1 88
  205.0761 19346.5 82
  206.084 5664.7 24
  207.0679 2720.3 11
  214.0419 11520.6 49
  229.0528 24449.8 104
  231.0678 2567.4 10
  239.0361 3446.9 14
  240.0452 2441.3 10
  241.0526 111301.7 476
  245.0807 1596.7 6
  257.0476 5910.9 25
