ACCESSION: MSBNK-Athens_Univ-AU268002
RECORD_TITLE: Oxazepam; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 8.349 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$FOCUSED_ION: BASE_PEAK 287.0576
MS$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$SPLASH: splash10-00ko-0090000000-794b263d87eb1a972384
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0253 C9H4O+ 2 128.0257 -2.52
  153.0208 C10H3NO+ 2 153.0209 -0.79
  155.0848 C12H11+ 2 155.0855 -4.61
  156.0191 C10H4O2+ 2 156.0206 -9.77
  163.0029 C11HNO+ 2 163.0053 -14.62
  166.0046 C8H5ClNO+ 2 166.0054 -4.77
  168.0026 C8H5[37]ClNO+ 1 168.003 -2.21
  216.0534 C13H11ClN+ 1 216.0575 -18.83
  231.0675 C13H12ClN2+ 1 231.0684 -3.71
  232.0711 C12[13]CH12ClN2+ 1 232.0723 -4.84
  233.0645 C13H12[37]ClN2+ 1 233.066 -6.24
  241.0521 C14H10ClN2+ 1 241.0527 -2.37
  242.0552 C13[13]CH10ClN2+ 1 242.0566 -5.68
  243.0489 C14H10[37]ClN2+ 1 243.0503 -5.67
  244.0321 C14H9ClO2+ 2 244.0286 14.56
  244.0524 C14H11ClNO+ 1 244.0524 0.13
  257.0479 C14H10ClN2O+ 1 257.0476 0.92
  258.0559 C14H11ClN2O+ 1 258.0554 1.78
  259.0627 C14H12ClN2O+ 1 259.0633 -2.17
  269.0472 C15H10ClN2O+ 1 269.0476 -1.71
  270.0497 C14[13]CH10ClN2O+ 1 270.0515 -6.73
  271.044 C15H10[37]ClN2O+ 1 271.0452 -4.66
  272.0479 C15H11ClNO2+ 1 272.0473 2.4
  287.0577 C15H12ClN2O2+ 1 287.0582 -1.55
  288.0606 C14[13]CH12ClN2O2+ 1 288.0621 -5.29
  289.0554 C15H12[37]ClN2O2+ 1 289.0558 -1.45
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  128.0253 852 17
  153.0208 412 8
  155.0848 448 9
  156.0191 928 19
  163.0029 400 8
  166.0046 1444 29
  168.0026 576 11
  216.0534 380 7
  231.0675 11076 228
  232.0711 2256 46
  233.0645 3048 62
  241.0521 39792 820
  242.0552 6960 143
  243.0489 11340 233
  244.0321 312 6
  244.0524 1128 23
  257.0479 312 6
  258.0559 496 10
  259.0627 368 7
  269.0472 48476 999
  270.0497 8768 180
  271.044 14440 297
  272.0479 1460 30
  287.0577 31756 654
  288.0606 5164 106
  289.0554 7704 158
//