ACCESSION: MSBNK-Athens_Univ-AU268005
RECORD_TITLE: Oxazepam; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2680

CH$NAME: Oxazepam
CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₁ClN₂O₂
CH$EXACT_MASS: 286.0509053
CH$SMILES: OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.374 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 287.0582
MS$FOCUSED_ION: PRECURSOR_M/Z 287.0582
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-01ox-0960000000-2fa5f9f319c9512355a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0519 C7H6N2+ 3 118.0525 -5.48
  126.0089 C9H2O+ 2 126.01 -8.67
  128.0252 C6H7ClN+ 2 128.0262 -7.47
  128.0604 C10H8+ 2 128.0621 -12.57
  129.0432 C2H10ClN2O2+ 2 129.0425 5.54
  130.0219 C6H7[37]ClN+ 1 130.0238 -14.47
  135.9942 C10O+ 2 135.9944 -1
  138.0093 C7H5ClN+ 2 138.0105 -8.7
  140.0068 C7H5[37]ClN+ 1 140.0081 -9.41
  151.0056 C7H4ClN2+ 2 151.0058 -0.84
  151.054 C12H7+ 2 151.0542 -1.48
  152.0125 C10H2NO+ 2 152.0131 -4.07
  152.0611 C12H8+ 2 152.0621 -6.02
  153.0199 C7H6ClN2+ 2 153.0214 -9.79
  153.0679 C12H9+ 2 153.0699 -12.66
  154.0063 C7H5ClNO+ 2 154.0054 5.44
  155.0169 C7H6[37]ClN2+ 1 155.019 -13.25
  155.0841 C12H11+ 2 155.0855 -9.04
  163.0043 C8H4ClN2+ 2 163.0058 -8.65
  163.9994 C9H5ClO+ 2 164.0023 -18.08
  165.0014 C8H4[37]ClN2+ 1 165.0034 -12.08
  165.0707 C13H9+ 1 165.0699 5.21
  166.0004 C9H5[37]ClO+ 1 165.9999 2.61
  167.0846 C13H11+ 2 167.0855 -5.8
  168.0913 C8H12N2O2+ 2 168.0893 11.77
  169.0626 C12H9O+ 2 169.0648 -12.85
  177.0579 C13H7N+ 2 177.0573 3.38
  178.0642 C13H8N+ 1 178.0651 -5.19
  178.9999 C11HNO2+ 2 179.0002 -1.52
  179.0732 C13H9N+ 1 179.073 1.49
  180.0796 C13H10N+ 1 180.0808 -6.52
  181.0162 C8H6ClN2O+ 2 181.0163 -0.84
  183.0127 C8H6[37]ClN2O+ 1 183.0139 -6.88
  193.0732 C13H9N2+ 1 193.076 -14.52
  194.0838 C13H10N2+ 1 194.0838 -0.23
  195.0906 C13H11N2+ 1 195.0917 -5.3
  196.0923 C12[13]CH11N2+ 1 196.0956 -16.73
  205.075 C14H9N2+ 1 205.076 -4.77
  206.0822 C14H10N2+ 1 206.0838 -7.87
  207.0668 C14H9NO+ 2 207.0679 -4.91
  214.0404 C13H9ClN+ 1 214.0418 -6.43
  215.0416 C12[13]CH9ClN+ 1 215.0457 -19.01
  216.0375 C13H9[37]ClN+ 1 216.0394 -9.01
  229.0518 C13H10ClN2+ 1 229.0527 -3.86
  230.0557 C12[13]CH10ClN2+ 1 230.0566 -3.79
  231.0483 C13H10[37]ClN2+ 1 231.0503 -8.83
  231.0678 C13H12ClN2+ 1 231.0684 -2.48
  239.0369 C14H8ClN2+ 1 239.0371 -0.82
  241.0517 C14H10ClN2+ 1 241.0527 -4.14
  242.0557 C13[13]CH10ClN2+ 1 242.0566 -3.64
  243.0485 C14H10[37]ClN2+ 1 243.0503 -7.43
  244.055 C14H11ClNO+ 1 244.0524 10.78
  257.0479 C14H10ClN2O+ 1 257.0476 1.17
  258.0495 C15H11ClO2+ 2 258.0442 20.56
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  118.0519 2004 188
  126.0089 1004 94
  128.0252 1192 111
  128.0604 624 58
  129.0432 472 44
  130.0219 504 47
  135.9942 500 46
  138.0093 1348 126
  140.0068 568 53
  151.0056 564 52
  151.054 400 37
  152.0125 632 59
  152.0611 1180 110
  153.0199 3440 323
  153.0679 368 34
  154.0063 472 44
  155.0169 712 66
  155.0841 676 63
  163.0043 6408 601
  163.9994 2772 260
  165.0014 1528 143
  165.0707 496 46
  166.0004 1028 96
  167.0846 348 32
  168.0913 368 34
  169.0626 712 66
  177.0579 760 71
  178.0642 1228 115
  178.9999 372 34
  179.0732 1016 95
  180.0796 596 55
  181.0162 1828 171
  183.0127 908 85
  193.0732 304 28
  194.0838 984 92
  195.0906 3804 357
  196.0923 632 59
  205.075 2392 224
  206.0822 736 69
  207.0668 600 56
  214.0404 1100 103
  215.0416 328 30
  216.0375 444 41
  229.0518 3440 323
  230.0557 516 48
  231.0483 1052 98
  231.0678 508 47
  239.0369 544 51
  241.0517 10636 999
  242.0557 1732 162
  243.0485 3264 306
  244.055 336 31
  257.0479 1196 112
  258.0495 376 35
//