ACCESSION: MSBNK-BAFG-CSL23111016659
RECORD_TITLE: Oxazepam; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0udi-9400000000-e97dab2df997800a56f6
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  37.0076 1.9 19
  38.0151 1.3 13
  39.023 4.2 43
  46.9686 1.1 11
  48.9836 2 20
  49.0072 8.8 90
  50.0152 40.7 418
  51.0231 97.2 999
  52.0186 3.3 33
  61.0077 2.7 27
  61.9794 2.4 24
  62.0152 5.5 56
  63.023 20.6 211
  64.018 3.7 38
  64.0304 5.6 57
  65.026 1.8 18
  65.0384 10.6 108
  66.0465 11.8 121
  72.9842 17 174
  73.0071 10.2 104
  74.0151 39.5 405
  75.0108 2.1 21
  75.0229 31.5 323
  76.0175 2.4 24
  76.0303 4.1 42
  77.0386 72.1 741
  78.0339 1.6 16
  78.0456 1.1 11
  84.984 5.1 52
  86.0146 1.1 11
  87.0224 2.4 24
  89.038 4 41
  90.0333 7.3 75
  91.0416 11.1 114
  92.0495 3.5 35
  93.0573 7 71
  98.0143 5.6 57
  99.0103 47.4 487
  100.0182 41.4 425
  101.0378 1.9 19
  102.0338 1.5 15
  102.046 3.2 32
  104.0487 2.5 25
  105.0439 1.6 16
  108.9836 1.9 19
  110.0139 1.6 16
  110.9986 2.4 24
  113.0379 4.9 50
  114.045 2 20
  115.0542 4.6 47
  116.0379 1.4 14
  117.0442 1.1 11
  118.0527 2.8 28
  123.0229 1.5 15
  123.9947 3.1 31
  124.0308 1.5 15
  125.0015 1.4 14
  125.039 6 61
  126.0457 7.2 74
  127.0418 1.1 11
  127.0532 2.2 22
  128.0488 1.6 16
  129.0441 1.1 11
  137.0394 1.6 16
  138.0477 2.3 23
  139.0538 14.1 144
  140.0496 13.7 140
  149.038 6 61
  150.0464 36.4 374
  151.0532 22.2 228
  152.0613 7.1 72
  153.057 1.3 13
  163.0543 1.7 17
  164.0018 1.1 11
  164.0515 7.6 78
  165.0572 4.1 42
  166.0653 10.1 103
  167.0732 5 51
  168.068 1.4 14
  175.042 3 30
  176.0491 4.2 43
  177.0572 12 123
  178.0661 2.8 28
  179.0609 1.3 13
  191.0604 2.2 22
  192.068 9 92
  193.0761 2.5 25
  204.0551 1.4 14
//