ACCESSION: MSBNK-BAFG-CSL23111018610
RECORD_TITLE: Diazepam; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0006-1940000000-c05f6f0f18a03e8b443c
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  58.0278 12.8 12
  65.0379 12.6 12
  77.0377 37.7 37
  89.0376 56.3 56
  90.0454 32.1 32
  91.0534 198.8 198
  98.9986 15.2 15
  104.0485 33.6 33
  105.0324 12.4 12
  110.9984 15.9 15
  113.0143 11.5 11
  116.0482 62.4 62
  117.0564 114.1 114
  118.0641 104 104
  119.0717 68.8 68
  122.9981 10.5 10
  125.0143 138.1 138
  126.0217 19.8 19
  131.059 15.5 15
  138.0091 33.3 33
  139.0168 35.8 35
  140.0243 28.5 28
  141.0331 15.8 15
  143.0594 94.3 94
  144.0663 36.5 36
  145.0756 10.9 10
  147.0665 18.6 18
  150.0088 43.5 43
  151.017 13.8 13
  152.0255 23.2 23
  153.0334 11.3 11
  154.0409 379.5 379
  163.0045 40.9 40
  164.0094 12.8 12
  164.0603 10.4 10
  165.0202 13.8 13
  165.069 103.6 103
  166.0761 24.8 24
  167.0119 27.9 27
  172.0619 42.3 42
  177.0208 45.6 45
  178.0675 14.9 14
  179.0363 66 66
  179.0705 16.1 16
  180.0205 22.4 22
  180.08 67.7 67
  181.0881 12.6 12
  190.0637 22.5 22
  191.0721 37.7 37
  192.0801 115.3 115
  193.088 998.7 999
  194.0956 69.5 69
  199.0291 12.3 12
  204.0799 101.5 101
  205.0795 46.9 46
  206.0834 204.5 204
  207.0909 130.3 130
  214.041 16.9 16
  216.056 35.1 35
  220.0971 15.2 15
  221.1057 133.4 133
  222.1147 238.3 238
  226.0412 18.4 18
  227.0487 81.2 81
  228.0569 73.5 73
  239.0354 21.9 21
  240.049 31.6 31
  241.0525 346.9 347
  242.0592 24.1 24
  255.068 59.8 59
  257.0835 18.8 18
  269.0484 15.4 15
  285.0777 14.8 14
//