ACCESSION: MSBNK-BAFG-CSL23111016657
RECORD_TITLE: Oxazepam; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0udi-9100000000-a827c24b16a3559df36e
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  37.0071 3.8 50
  38.015 2.4 31
  39.0227 5.4 71
  46.9676 2.2 29
  48.9837 2.1 27
  49.007 12.6 166
  50.0152 61.2 809
  51.0229 75.5 999
  52.0178 3.8 50
  59.9991 0.9 11
  60.983 0.9 11
  61.007 6.8 89
  61.9788 2 26
  62.0147 9.4 124
  63.0228 23 304
  64.0179 3.2 42
  64.0309 3.5 46
  65.0263 1.2 15
  65.038 6.9 91
  66.0464 3.4 44
  71.9991 0.9 11
  72.9842 9.9 130
  73.0066 14.5 191
  74.0149 46 608
  75.0106 3.7 48
  75.0223 15.8 209
  76.0178 2.9 38
  76.0301 3.9 51
  77.0383 14.2 187
  78.0466 0.8 10
  84.9838 2.4 31
  85.0074 1.9 25
  86.0138 3.4 44
  87.0223 3.7 48
  88.0186 1.9 25
  88.0302 1.4 18
  89.0377 4.7 62
  90.0333 2.1 27
  91.0406 2.1 27
  92.0491 0.8 10
  97.007 1.1 14
  98.0025 1.5 19
  98.0143 9.3 123
  99.0103 34.7 459
  100.0173 8.6 113
  101.0385 1 13
  102.0461 1.4 18
  109.0069 0.9 11
  110.0144 2.8 37
  111.0224 1.5 19
  113.0382 6.4 84
  114.0336 1.6 21
  115.0529 2 26
  122.0138 3.4 44
  123.0222 1.2 15
  124.0293 1.7 22
  125.0385 1.6 21
  126.0466 3.2 42
  137.0393 2.7 35
  138.0453 1.7 22
  139.0535 7.2 95
  140.0488 5.8 76
  149.0385 3 39
  150.0459 10.9 144
  151.0524 3.1 41
  152.057 1.1 14
  164.0493 5.2 68
  165.049 1.6 21
  166.0641 1.4 18
  175.0408 1.7 22
  177.0576 1.3 17
  191.0605 1 13
//