ACCESSION: MSBNK-Eawag-EA274313
RECORD_TITLE: Oxazepam; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0udl-1920000000-5bbf6943424b7702e596
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 0.43
  79.0543 C6H7+ 1 79.0542 0.42
  86.9996 C4H4Cl+ 1 86.9996 0.18
  90.0339 C6H4N+ 1 90.0338 0.49
  93.0573 C6H7N+ 1 93.0573 0.32
  95.0492 C6H7O+ 2 95.0491 0.83
  98.9996 C5H4Cl+ 1 98.9996 0.26
  100.0182 C7H2N+ 1 100.0182 0.75
  104.0495 C7H6N+ 1 104.0495 0.71
  105.0448 C6H5N2+ 1 105.0447 0.72
  117.0451 C7H5N2+ 1 117.0447 2.87
  118.0526 C7H6N2+ 1 118.0525 0.17
  126.0106 C6H5ClN+ 2 126.0105 0.69
  128.0262 C6H7ClN+ 2 128.0262 0.29
  129.0447 C8H5N2+ 1 129.0447 -0.5
  138.0105 C7H5ClN+ 2 138.0105 -0.1
  139.0058 C6H4ClN2+ 2 139.0058 -0.02
  145.0508 C7H5N4+ 1 145.0509 -0.29
  151.0542 C12H7+ 1 151.0542 0.09
  152.0135 C7H5ClN2+ 2 152.0136 -0.44
  152.0621 C12H8+ 1 152.0621 0.12
  153.0214 C7H6ClN2+ 2 153.0214 0.18
  163.0058 C8H4ClN2+ 2 163.0058 0.17
  164.0011 C10N2O+ 1 164.0005 3.39
  166.0055 C8H5ClNO+ 2 166.0054 0.25
  172.9774 C8ClN3+ 1 172.9775 -0.79
  178.0651 C13H8N+ 1 178.0651 -0.42
  179.0007 C8H4ClN2O+ 2 179.0007 0.07
  179.0729 C13H9N+ 1 179.073 0
  180.0809 C13H10N+ 1 180.0808 0.75
  194.0838 C13H10N2+ 1 194.0838 -0.41
  195.0917 C13H11N2+ 1 195.0917 0.08
  205.0761 C14H9N2+ 1 205.076 0.22
  206.084 C14H10N2+ 1 206.0838 0.63
  207.0679 C14H9NO+ 2 207.0679 0.31
  214.0419 C13H9ClN+ 1 214.0418 0.26
  229.0528 C13H10ClN2+ 1 229.0527 0.3
  231.0678 C13H12ClN2+ 1 231.0684 -2.43
  239.0361 C14H8ClN2+ 1 239.0371 -3.77
  240.0452 C14H9ClN2+ 1 240.0449 1.47
  241.0526 C14H10ClN2+ 1 241.0527 -0.22
  245.0807 C12H11N3O3+ 1 245.0795 4.89
  257.0476 C14H10ClN2O+ 1 257.0476 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
//