ACCESSION: MSBNK-BAFG-CSL23111016666
RECORD_TITLE: Oxazepam; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0fb9-9800000000-daa8fa29ace9a1c39c39
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  39.0233 2.4 11
  49.0073 4.3 21
  50.0152 24 118
  51.0231 85.7 422
  61.9789 3 14
  62.0145 2.1 10
  63.0227 14.9 73
  64.0182 3.7 18
  64.0307 5.7 28
  65.0382 8.2 40
  66.0462 22.2 109
  72.9838 17.7 87
  73.0068 4.6 22
  74.0149 22.2 109
  75.0228 43.4 214
  76.0178 2.6 12
  76.0299 2.1 10
  77.0387 202.4 999
  84.9835 5.4 26
  90.0337 15.7 77
  91.0417 27.9 137
  92.049 6.1 30
  93.0573 33.4 164
  99.0069 42.5 209
  100.0182 98 483
  102.0345 3.1 15
  102.0461 2.2 10
  104.0494 21.5 106
  105.044 4 19
  108.9837 4.3 21
  110.9995 21.4 105
  115.0535 3.3 16
  116.0362 3.3 16
  117.0439 4.8 23
  118.052 21.4 105
  123.9947 11.6 57
  125.0019 3.6 17
  125.0384 4.7 23
  126.0458 6.4 31
  127.019 3.1 15
  127.0537 4 19
  128.0609 2.6 12
  135.9949 11.4 56
  139.0055 4.5 22
  139.054 7.9 38
  140.0493 7.9 38
  149.0386 3.2 15
  150.0466 34 167
  151.054 53.4 263
  152.013 2.8 13
  152.0614 26.7 131
  153.0567 3.8 18
  163.006 3 14
  164.0009 10.7 52
  164.0501 2.7 13
  165.0593 2.4 11
  166.0653 16 78
  167.0731 11.2 55
  168.0682 8.7 42
  176.0491 5.2 25
  177.0571 29.4 145
  178.0653 15.8 77
  179.0599 4.5 22
  179.0713 3.9 19
  192.0689 11.6 57
  193.076 24.7 121
  194.0843 15.8 77
  195.0915 3.5 17
  205.0763 8.7 42
//