ACCESSION: MSBNK-Athens_Univ-AU268003
RECORD_TITLE: Oxazepam; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.375 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$FOCUSED_ION: BASE_PEAK 287.0573
MS$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$SPLASH: splash10-0006-0190000000-0e096e558e140472fc2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0249 C6H7ClN+ 2 128.0262 -10.05
  129.029 C5[13]CH7ClN+ 1 129.0301 -8.4
  130.0226 C6H7[37]ClN+ 1 130.0238 -8.52
  138.0093 C10H2O+ 2 138.01 -4.87
  143.0834 C6H11N2O2+ 2 143.0815 13.5
  153.0202 C10H3NO+ 2 153.0209 -4.64
  154.0249 C9[13]CH3NO+ 1 154.0248 0.31
  155.0165 C7H6ClNO+ 2 155.0132 20.98
  155.0843 C12H11+ 2 155.0855 -7.86
  156.0207 C10H4O2+ 2 156.0206 0.98
  163.003 C8H4ClN2+ 2 163.0058 -16.66
  164.0018 C9H5ClO+ 2 164.0023 -3.58
  165.0024 C8H4[37]ClN2+ 1 165.0034 -5.92
  166.0035 C8H5ClNO+ 2 166.0054 -11.6
  167.0099 C7[13]CH5ClNO+ 1 167.0093 3.49
  167.0827 C8H11N2O2+ 2 167.0815 7.09
  168.0011 C8H5[37]ClNO+ 1 168.003 -11.65
  181.0136 C11H3NO2+ 2 181.0158 -12.12
  195.0919 C13H11N2+ 1 195.0917 1.35
  205.0761 C14H9N2+ 1 205.076 0.29
  207.0666 C14H9NO+ 2 207.0679 -6.27
  208.0761 C14H10NO+ 1 208.0757 2.12
  214.0406 C13H9ClN+ 1 214.0418 -5.75
  229.0503 C13H10ClN2+ 1 229.0527 -10.38
  231.0667 C13H12ClN2+ 1 231.0684 -6.99
  232.0702 C12[13]CH12ClN2+ 1 232.0723 -8.66
  233.064 C13H12[37]ClN2+ 1 233.066 -8.21
  234.0731 C15H10N2O+ 1 234.0788 -24.37
  241.0516 C14H10ClN2+ 1 241.0527 -4.59
  242.0548 C13[13]CH10ClN2+ 1 242.0566 -7.65
  243.049 C14H10[37]ClN2+ 1 243.0503 -5.47
  244.0357 C13H9ClN2O+ 1 244.0398 -16.77
  244.0508 C14H11ClNO+ 1 244.0524 -6.26
  257.0459 C14H10ClN2O+ 1 257.0476 -6.71
  258.0553 C14H11ClN2O+ 1 258.0554 -0.4
  259.0424 C14H10ClNO2+ 1 259.0395 11.47
  260.0532 C14H11[37]ClN2O+ 1 260.053 0.54
  269.0462 C15H10ClN2O+ 1 269.0476 -5.19
  270.0488 C14[13]CH10ClN2O+ 1 270.0515 -9.92
  271.0448 C15H10[37]ClN2O+ 1 271.0452 -1.42
  272.0481 C15H11ClNO2+ 1 272.0473 2.93
  287.0578 C15H12ClN2O2+ 1 287.0582 -1.18
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  128.0249 3748 76
  129.029 324 6
  130.0226 884 18
  138.0093 444 9
  143.0834 392 8
  153.0202 2580 52
  154.0249 340 6
  155.0165 1016 20
  155.0843 1140 23
  156.0207 460 9
  163.003 2344 48
  164.0018 444 9
  165.0024 704 14
  166.0035 2004 41
  167.0099 308 6
  167.0827 300 6
  168.0011 472 9
  181.0136 544 11
  195.0919 852 17
  205.0761 300 6
  207.0666 1000 20
  208.0761 340 6
  214.0406 612 12
  229.0503 1032 21
  231.0667 15968 327
  232.0702 2804 57
  233.064 4504 92
  234.0731 332 6
  241.0516 48780 999
  242.0548 8444 172
  243.049 14424 295
  244.0357 336 6
  244.0508 1344 27
  257.0459 872 17
  258.0553 616 12
  259.0424 540 11
  260.0532 308 6
  269.0462 7880 161
  270.0488 1616 33
  271.0448 1872 38
  272.0481 412 8
  287.0578 772 15
//