ACCESSION: MSBNK-BAFG-CSL23111016654
RECORD_TITLE: Oxazepam; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0udi-9300000000-b356216ef8a7e110e2a8
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  37.007 2.1 23
  38.0149 1.5 16
  39.0227 4 44
  46.968 1.4 15
  48.984 2.5 27
  49.0073 9.9 110
  50.0152 47.2 526
  51.0231 89.6 999
  52.018 3.9 43
  60.984 1 11
  61.0069 3.5 39
  61.979 2.7 30
  62.0149 6.3 70
  63.0228 21.3 237
  64.0178 3.4 37
  64.0308 4.5 50
  65.0264 1.7 18
  65.0381 9 100
  66.0457 7.5 83
  72.9844 15.5 172
  73.0066 11.4 127
  74.0152 41.5 462
  75.0226 25.1 279
  76.0186 2.7 30
  76.0308 4.5 50
  77.0385 37.3 415
  78.0455 1.4 15
  84.9836 2.8 31
  86.015 2.5 27
  87.022 3.1 34
  88.0176 1.2 13
  89.0383 4.9 54
  90.0333 4.1 45
  91.0411 6.3 70
  92.0488 2.1 23
  93.0567 3.7 41
  98.0149 8.1 90
  99.0107 45.9 511
  100.0179 22.3 248
  101.0384 2.1 23
  102.0338 1.1 12
  102.0455 2.6 28
  104.0487 1.2 13
  108.9843 1 11
  110.0151 1.5 16
  110.9994 1.2 13
  111.0223 1.4 15
  113.0389 5.7 63
  114.0328 1.3 14
  114.0465 1.5 16
  115.0534 3.1 34
  118.0528 1.1 12
  122.0145 1.6 17
  123.0221 2 22
  123.995 1.4 15
  124.0307 1.5 16
  125.0381 4.2 46
  126.046 5.7 63
  127.0424 1.5 16
  127.0541 1 11
  137.0387 2.1 23
  138.0466 3.1 34
  139.0536 12.9 143
  140.049 13.1 146
  149.0385 4.8 53
  150.0467 28.9 322
  151.0543 9.8 109
  152.0483 1.3 14
  152.0614 2.2 24
  153.0456 0.9 10
  164.0491 6.2 69
  165.0563 2.6 28
  166.0647 5.6 62
  167.0723 2.3 25
  175.0417 2.4 26
  176.0484 1.8 20
  177.0573 5.5 61
  178.0647 1.4 15
  191.0615 2.8 31
  192.0682 5.6 62
  193.0759 1.2 13
//