ACCESSION: MSBNK-BAFG-CSL23111016665
RECORD_TITLE: Oxazepam; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0ufr-9600000000-82b727cc5b26659c93de
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  39.0227 3.7 28
  48.9838 2.3 17
  49.0071 6.3 47
  50.0152 34.4 260
  51.0232 111.2 842
  52.0183 2.7 20
  61.0072 1.8 13
  61.9788 3.4 25
  62.0147 3.8 28
  63.0229 19.4 147
  64.0179 4.8 36
  64.0307 7 53
  65.026 1.6 12
  65.0384 12.3 93
  66.0463 18.6 140
  72.9839 19.8 150
  73.0066 5.9 44
  74.0151 31.3 237
  75.0111 1.6 12
  75.0229 38.8 294
  76.0186 3.2 24
  76.0305 3.1 23
  77.0386 131.8 999
  78.0338 1.7 12
  78.0458 1.6 12
  84.9839 5.9 44
  89.0386 3.2 24
  90.0341 10.6 80
  91.0415 22.9 173
  92.0492 6.4 48
  93.057 17.2 130
  98.014 2.8 21
  99.0101 49.9 378
  100.0183 73.9 560
  101.0381 2.2 16
  102.0338 2.4 18
  102.0461 3.3 25
  104.0488 8.6 65
  105.0445 2.5 18
  108.9832 3.3 25
  110.9994 7.8 59
  113.0382 3 22
  114.0452 2.5 18
  115.0537 4.1 31
  116.0369 3.3 25
  117.045 4 30
  118.053 9.6 72
  123.9946 7.1 53
  125.0023 2.8 21
  125.0391 7.2 54
  126.0462 9.1 68
  127.0179 2.2 16
  127.0409 1.6 12
  127.0539 2.6 19
  128.0482 1.6 12
  128.0615 1.8 13
  135.9938 4.1 31
  138.0459 1.9 14
  139.0061 1.8 13
  139.0536 15.4 116
  140.0494 13.6 103
  149.0382 4.4 33
  150.0462 43 325
  151.054 39.1 296
  152.0128 1.4 10
  152.0613 15.5 117
  153.0583 3.3 25
  163.0543 2 15
  164.0012 3.6 27
  164.0502 3.7 28
  165.0575 3.1 23
  166.0651 16.2 122
  167.0722 10.1 76
  168.0672 4 30
  175.0421 2.2 16
  176.0494 6 45
  177.0572 22 166
  178.0652 6.2 46
  179.062 3.9 29
  191.0606 3.1 23
  192.0686 15.3 115
  193.076 11.3 85
  194.0837 3.1 23
  195.0921 1.5 11
  204.0599 1.5 11
  205.0751 2.2 16
//