ACCESSION: MSBNK-BAFG-CSL23111018598
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$SPLASH: splash10-0006-0970000000-2956eaf3077ac7523266
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  58.0281 13 11
  77.0384 21 17
  89.0375 19.7 16
  91.0533 142.4 121
  104.0486 17.9 15
  105.0321 29.7 25
  116.0484 44.6 38
  117.0564 75.8 64
  118.0645 54.4 46
  119.0717 45 38
  125.014 69.4 59
  131.0588 14.7 12
  138.0096 18.3 15
  139.0168 22.7 19
  140.0244 19.7 16
  141.0323 25.1 21
  143.059 44 37
  144.067 26 22
  147.0666 34 28
  150.0097 37.2 31
  152.0254 25.1 21
  154.0412 698.6 595
  163.0038 12.3 10
  165.0692 38.5 32
  167.0118 72 61
  172.0624 92.2 78
  177.0206 26.8 22
  179.0364 107.6 91
  180.0208 58.6 49
  180.0773 29.8 25
  182.036 47.7 40
  191.0712 27.5 23
  192.0793 49.2 41
  193.0883 1171.3 999
  194.0954 43 36
  204.0802 64.4 54
  205.0871 35.7 30
  206.0843 92.6 78
  207.0912 89.7 76
  216.0569 71.6 61
  220.0976 18.9 16
  221.106 151 128
  222.1155 653 556
  226.0405 25.8 22
  227.049 111.7 95
  228.057 322.2 274
  230.0718 27.3 23
  240.0557 28.9 24
  241.053 312 266
  242.0601 48.3 41
  255.0682 121.5 103
  257.0842 221 188
  269.0488 17.1 14
  285.0792 244.6 208
//