ACCESSION: MSBNK-Athens_Univ-AU268004
RECORD_TITLE: Oxazepam; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.376 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$FOCUSED_ION: BASE_PEAK 287.0579
MS$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$SPLASH: splash10-0006-0590000000-9ba69222a29d15d90cb9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0518 C7H6N2+ 3 118.0525 -6.42
  126.0092 C9H2O+ 2 126.01 -6.64
  128.0252 C6H7ClN+ 2 128.0262 -7.27
  129.0459 C7H10Cl+ 2 129.0466 -5.4
  129.0721 C10H9+ 1 129.0699 17.08
  130.0232 C6H7[37]ClN+ 1 130.0238 -4.48
  138.0093 C10H2O+ 2 138.01 -5.01
  141.0718 C11H9+ 1 141.0699 13.54
  152.06 C7H8N2O2+ 2 152.058 12.72
  153.0205 C7H6ClN2+ 2 153.0214 -5.84
  154.0255 C6[13]CH6ClN2+ 1 154.0253 1.31
  155.0182 C7H6[37]ClN2+ 1 155.019 -4.89
  155.0868 C12H11+ 1 155.0855 8.24
  163.005 C8H4ClN2+ 2 163.0058 -4.7
  164.0052 C9H5ClO+ 1 164.0023 17.33
  165.0021 C8H4[37]ClN2+ 1 165.0034 -7.36
  165.0684 C13H9+ 2 165.0699 -8.91
  166.0031 C8H5ClNO+ 2 166.0054 -14.13
  167.0837 C13H11+ 2 167.0855 -10.75
  168.0016 C8H5[37]ClNO+ 1 168.003 -8.7
  168.0933 C13H12+ 2 168.0934 -0.06
  178.0659 C13H8N+ 1 178.0651 4.22
  179.0737 C13H9N+ 1 179.073 4.24
  180.0798 C13H10N+ 1 180.0808 -5.46
  181.0159 C8H6ClN2O+ 2 181.0163 -2.52
  182.0181 C15H2+ 1 182.0151 16.21
  183.0126 C8H6[37]ClN2O+ 1 183.0139 -7.25
  195.092 C13H11N2+ 1 195.0917 1.83
  199.0289 C14H3N2+ 3 199.0291 -0.86
  205.0763 C14H9N2+ 1 205.076 1.22
  206.0833 C14H10N2+ 1 206.0838 -2.54
  207.0668 C14H9NO+ 2 207.0679 -4.95
  214.0418 C13H9ClN+ 1 214.0418 0.11
  216.0406 C13H9[37]ClN+ 1 216.0394 5.76
  229.0523 C13H10ClN2+ 1 229.0527 -1.79
  230.0563 C12[13]CH10ClN2+ 1 230.0566 -1.21
  231.0679 C13H12ClN2+ 1 231.0684 -2.08
  232.0736 C12[13]CH12ClN2+ 1 232.0723 5.89
  233.0648 C13H12[37]ClN2+ 1 233.066 -4.81
  239.0368 C14H8ClN2+ 1 239.0371 -1.26
  241.0523 C14H10ClN2+ 1 241.0527 -1.49
  242.0563 C13[13]CH10ClN2+ 1 242.0566 -1.43
  243.0494 C14H10[37]ClN2+ 1 243.0503 -3.74
  244.0535 C14H11ClNO+ 1 244.0524 4.7
  257.048 C14H10ClN2O+ 1 257.0476 1.61
  258.0531 C13[13]CH10ClN2O+ 1 258.0515 6.03
  259.0471 C14H10[37]ClN2O+ 1 259.0452 7.27
  269.0503 C15H10ClN2O+ 1 269.0476 9.93
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  118.0518 1200 44
  126.0092 480 17
  128.0252 2448 89
  129.0459 388 14
  129.0721 316 11
  130.0232 900 33
  138.0093 1440 52
  141.0718 348 12
  152.06 472 17
  153.0205 5636 207
  154.0255 524 19
  155.0182 1132 41
  155.0868 904 33
  163.005 6108 224
  164.0052 1288 47
  165.0021 1716 63
  165.0684 420 15
  166.0031 1332 48
  167.0837 340 12
  168.0016 344 12
  168.0933 440 16
  178.0659 688 25
  179.0737 492 18
  180.0798 308 11
  181.0159 1652 60
  182.0181 308 11
  183.0126 692 25
  195.092 1600 58
  199.0289 444 16
  205.0763 872 32
  206.0833 584 21
  207.0668 776 28
  214.0418 1084 39
  216.0406 468 17
  229.0523 1924 70
  230.0563 364 13
  231.0679 3600 132
  232.0736 816 29
  233.0648 900 33
  239.0368 344 12
  241.0523 27180 999
  242.0563 5232 192
  243.0494 8284 304
  244.0535 820 30
  257.048 1680 61
  258.0531 364 13
  259.0471 528 19
  269.0503 560 20
//