ACCESSION: MSBNK-BAFG-CSL23111016658
RECORD_TITLE: Oxazepam; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0fb9-7900000000-880eeda2b6cb47c9a64e
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  49.0072 3.6 13
  50.015 17.1 63
  51.023 66.7 247
  63.0227 12.3 45
  64.0305 4.1 15
  65.0381 6 22
  66.0465 21.7 80
  72.9836 13.1 48
  74.0149 13.1 48
  75.023 44.2 164
  77.0389 268.8 999
  84.9831 4 14
  90.0337 22.4 83
  91.0414 29.2 108
  92.0489 6.5 24
  93.0573 59.9 222
  99.0008 34.5 128
  100.0184 115.8 430
  102.0342 3.2 11
  104.0496 60.4 224
  105.0443 5.8 21
  108.9839 5.2 19
  110.9995 39.5 146
  116.0372 3 11
  117.0441 6.3 23
  118.0526 41.8 155
  123.9948 14.6 54
  125.0021 3.5 13
  125.0384 3.4 12
  126.0102 4 14
  126.0472 3.4 12
  127.0175 4.9 18
  127.0529 5 18
  128.0616 3.2 11
  135.9947 26 96
  138.01 2.8 10
  139.0054 10 37
  139.054 4.2 15
  140.0492 4.6 17
  150.0459 20.1 74
  151.0062 6.8 25
  151.0541 53 196
  152.0138 4.4 16
  152.0616 37.6 139
  153.0578 4.9 18
  163.0059 14.5 53
  164.0012 34.7 128
  166.0648 12.3 45
  167.0723 14.9 55
  168.0682 10.5 39
  176.0501 5.2 19
  177.0576 32.6 121
  178.0652 28.3 105
  179.0674 13 48
  180.0806 3 11
  192.0688 8.3 30
  193.0759 33.4 124
  194.0843 39.9 148
  195.0916 12 44
  204.0661 3.7 13
  205.0762 22.6 83
  229.0537 6.2 23
  239.037 3.2 11
  241.052 2.8 10
//