ACCESSION: MSBNK-BAFG-CSL23111016655
RECORD_TITLE: Oxazepam; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0udi-9100000000-8e80350e8873fd0ef628
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  37.0075 4.5 61
  38.0146 3.1 42
  39.0231 5.8 78
  46.9676 2 27
  48.9836 1.9 25
  49.007 14.5 197
  50.0151 70.3 955
  51.023 73.5 999
  52.018 3.8 51
  52.0304 1 13
  59.9992 1.3 17
  60.9836 0.9 12
  61.0072 8.5 115
  61.9785 2.3 31
  62.0151 13.8 187
  63.0227 22.4 304
  64.0179 3.8 51
  64.0301 1.7 23
  65.0253 1.1 14
  65.0381 5.7 77
  66.0455 1.4 19
  71.9988 1.3 17
  72.9841 8.6 116
  73.0067 15.1 205
  74.0149 50.6 687
  75.0106 5.3 72
  75.0222 12.6 171
  76.0174 2.4 32
  76.0305 3.2 43
  77.0384 9.2 125
  84.9836 1.3 17
  85.0065 2.8 38
  86.0152 7.5 101
  87.0218 5.8 78
  88.0179 1.9 25
  88.0286 1.5 20
  89.0387 5 67
  90.0332 1.6 21
  91.0407 1.3 17
  97.0073 1.8 24
  98.0149 14.1 191
  99.0103 31.2 424
  100.0051 1.5 20
  100.0179 4.2 57
  100.0307 1.1 14
  102.0451 1 13
  109.0064 1.6 21
  110.0144 3.3 44
  111.022 1.6 21
  113.0381 5.2 70
  114.0337 1.5 20
  115.0543 1.2 16
  122.0148 4.5 61
  123.0091 0.8 10
  123.0215 1.7 23
  124.0296 1.3 17
  125.0391 1.1 14
  126.0473 2 27
  137.038 2.6 35
  138.0444 2.2 29
  139.053 4.6 62
  140.0494 3.6 48
  149.0384 1.9 25
  150.0461 6.1 82
  151.0529 1 13
  164.0498 3.9 53
  165.0481 1.3 17
  175.0421 0.8 10
  176.0501 0.8 10
  191.0604 0.8 10
//