ACCESSION: MSBNK-BAFG-CSL23111018601
RECORD_TITLE: Diazepam; LC-ESI-QTOF; MS2; 40 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$NAME: Diazepam
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₆H₁₃ClN₂O
CH$EXACT_MASS: 284.0716
CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
CH$LINK: CAS 439-14-5
CH$LINK: INCHIKEY AAOVKJBEBIDNHE-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 11.181 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789
MS$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$SPLASH: splash10-0006-0890000000-4ac05456cf72befd9505
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  58.0282 10 10
  77.0376 23.3 24
  89.0379 31.2 32
  90.0454 14.8 15
  91.0537 146.7 153
  104.0483 22.4 23
  105.0325 31.1 32
  116.0485 44.3 46
  117.0565 76 79
  118.0645 64.1 67
  119.0725 41.1 43
  125.0148 78.7 82
  126.0226 10.5 11
  131.0599 11.3 11
  138.0102 21.2 22
  139.0169 20.6 21
  140.025 18.8 19
  141.0332 18.3 19
  143.0594 53.5 56
  144.0676 23.6 24
  147.067 27 28
  150.0098 29.4 30
  152.0257 20.4 21
  154.0415 577 605
  163.0046 17.3 18
  165.0688 51.5 54
  166.0777 12.7 13
  167.0129 54.2 56
  172.0628 75.6 79
  177.0212 25.1 26
  179.0369 77.7 81
  180.0209 49.8 52
  180.0804 35.2 36
  181.0881 10.5 11
  182.0359 48.6 50
  191.0729 25.3 26
  192.0804 64 67
  193.0886 952.4 999
  194.0963 45.2 47
  204.08 64.4 67
  205.0838 33 34
  206.0843 111 116
  207.091 84.7 88
  214.0437 13.7 14
  216.0571 45.7 47
  220.1003 14.5 15
  221.1072 126.2 132
  222.1158 489.8 513
  226.0415 21.4 22
  227.0492 91.6 96
  228.0578 274.5 287
  230.073 22.6 23
  239.0365 11.2 11
  240.0537 30 31
  241.0533 270.3 283
  242.0602 35.9 37
  255.0684 90.5 94
  257.0847 245 256
  269.0461 14.4 15
  285.0799 654.7 686
//