ACCESSION: MSBNK-BAFG-CSL23111016656
RECORD_TITLE: Oxazepam; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Oxazepam
CH$COMPOUND_CLASS: Pharmaceutical
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: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.314 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 287.0582
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0iml-3910000000-1eed6f63368164867543
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  50.0152 5.4 23
  51.0229 19.2 85
  63.0227 3.5 15
  65.0384 3 13
  66.0462 5.6 24
  72.9837 2.6 11
  74.0153 2.9 12
  75.0228 12.5 55
  77.0387 185.2 821
  90.0336 19.5 86
  91.0415 10.6 47
  92.05 2.6 11
  93.0574 96.6 428
  98.9996 16.9 75
  100.0181 41 181
  102.033 3.8 16
  104.0497 225.1 999
  105.0446 5.4 23
  110.9996 58.5 259
  117.0444 8.8 39
  118.0525 58.5 259
  123.9944 3.3 14
  126.01 15.9 70
  128.0259 9.9 43
  129.0438 2.6 11
  135.9949 40.9 181
  138.0105 26.7 118
  139.0058 21.9 97
  150.0463 3.8 16
  151.0055 7.8 34
  151.0546 32.3 143
  152.0137 7.1 31
  152.0621 25.8 114
  153.0206 21.8 96
  163.006 138.6 615
  164.001 73.8 327
  165.0699 2.4 10
  166.0046 2.7 11
  167.0727 3.6 15
  177.0577 13.9 61
  178.0647 22.5 99
  179.0014 5.3 23
  179.0719 16.2 71
  180.0579 3.4 15
  180.0795 4.5 19
  193.0757 6.6 29
  194.084 35.1 155
  195.0917 32 142
  205.0765 58.5 259
  206.0842 6.4 28
  214.0425 12.3 54
  229.0526 36.5 161
  239.0371 9.9 43
  241.0531 81.3 360
  257.0489 5.6 24
//