ACCESSION: MSBNK-BAFG-CSL23111016664
RECORD_TITLE: Oxazepam; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0udi-9200000000-f539e9748f67429c1666
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  37.0073 2.5 27
  38.015 2.4 26
  39.023 5.2 56
  46.9679 1.7 18
  48.9834 2.3 25
  49.0072 12.4 135
  50.0152 57.6 630
  51.0231 91.2 999
  52.0181 4.2 46
  52.0302 1 10
  60.9835 1.1 12
  61.0071 4.6 50
  61.9789 2.2 24
  62.0151 8.2 89
  63.0228 22.8 249
  64.018 5.7 62
  64.0306 4.2 46
  65.0261 2.7 29
  65.0384 7.8 85
  66.0461 4.1 44
  72.9842 12.4 135
  73.006 15.4 168
  74.0151 51.5 564
  75.0112 4 43
  75.0224 20.7 226
  76.0183 2.5 27
  76.0302 4.6 50
  77.0384 25.3 277
  78.0334 1.1 12
  78.0464 1.3 14
  84.9839 3.2 35
  85.0067 1.1 12
  86.014 2.8 30
  87.0223 3.8 41
  88.018 1.3 14
  88.0305 1.2 13
  89.0386 5.5 60
  90.0332 2.6 28
  91.041 5.7 62
  92.0484 2.1 23
  93.0573 1.4 15
  98.0144 12 131
  99.0106 48.3 529
  100.0057 1 10
  100.0179 13.1 143
  101.0385 1 10
  102.0459 2.2 24
  110.0147 1.6 17
  111.0228 1.8 19
  113.0385 7.1 77
  114.0327 1.4 15
  115.0542 3.6 39
  122.0153 2.4 26
  123.0218 2.2 24
  123.9949 1 10
  124.0311 1.1 12
  125.0376 3.1 33
  126.0462 5.1 55
  127.0411 1 10
  137.0382 2.3 25
  138.0461 2.2 24
  139.0542 11.1 121
  140.0497 10.7 117
  149.0391 3.5 38
  150.0467 19.8 216
  151.0402 1.1 12
  151.0536 5.8 63
  152.0616 1.5 16
  163.0539 1.1 12
  164.0499 7.2 78
  165.0583 2.1 23
  166.0637 2.9 31
  175.0426 2.7 29
  176.0485 1.7 18
  177.0584 2.8 30
  191.0607 1.5 16
  192.0683 3.3 36
//