ACCESSION: MSBNK-BAFG-CSL23111016652
RECORD_TITLE: Oxazepam; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0h00-5900000000-0f51f9464707403eb745
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  50.0148 9.8 40
  51.023 38.4 158
  63.0229 7.5 30
  65.0384 4.1 16
  66.0462 10.4 42
  72.9838 6.7 27
  74.0149 6.4 26
  75.0227 28.2 116
  77.0387 242.1 999
  84.9837 2.7 11
  90.0336 19.5 80
  91.0414 19.3 79
  92.0489 4.7 19
  93.0572 70.1 289
  98.9998 26 107
  100.0183 78.4 323
  102.0339 3.5 14
  104.0496 108.7 448
  105.0446 6.7 27
  108.9839 3.5 14
  110.9993 49.3 203
  117.0444 7.8 32
  118.0524 53.6 221
  123.9948 6.7 27
  126.0103 9.1 37
  127.0176 2.4 9
  135.9947 34.4 141
  138.0104 9.8 40
  139.0052 15.9 65
  150.0466 10.1 41
  151.0064 6.3 25
  151.0543 40.8 168
  152.0134 4.7 19
  152.0621 32.6 134
  153.0226 6.2 25
  153.0575 4.7 19
  163.0057 44.8 184
  164.0013 58.1 239
  166.0645 6.8 28
  167.0729 8.4 34
  168.0692 7.3 30
  176.0497 2.9 11
  177.0577 21.4 88
  178.065 30.6 126
  179.0727 13.8 56
  180.0823 3.8 15
  192.0682 3.3 13
  193.0762 19.8 81
  194.084 42.5 175
  195.092 22.4 92
  204.0659 2.7 11
  205.0762 40.8 168
  214.0427 3.7 15
  229.0531 17.5 72
  239.037 6.4 26
  241.0526 11.7 48
//