ACCESSION: MSBNK-BAFG-CSL23111018604
RECORD_TITLE: Diazepam; 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$NAME: Diazepam
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 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$SPLASH: splash10-0173-4910000000-d4597baea55fe11c5550
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  39.0225 13.1 44
  50.015 3 10
  51.0222 18.3 61
  58.0282 4.4 14
  61.0062 5.6 18
  62.0144 12 40
  63.0222 43.7 147
  64.0299 4.2 14
  65.0378 55.8 188
  72.9828 20.9 70
  74.015 10.9 36
  75.0219 33.2 112
  76.0292 4.1 13
  77.0378 86.5 292
  78.0455 7.1 24
  88.0287 4.6 15
  89.0381 295.3 999
  90.0455 93.7 316
  91.0535 141.6 479
  96.9832 3.1 10
  98.9989 64.9 219
  100.0173 59.4 200
  102.0333 18.7 63
  103.0398 4.4 14
  104.0486 35.3 119
  109.991 3.2 10
  110.9985 33.9 114
  112.0066 9.3 31
  114.0107 4.1 13
  114.0317 10.4 35
  115.0518 26.4 89
  116.0484 72.2 244
  117.0562 67.9 229
  118.0643 61.2 207
  119.0721 8.8 29
  122.9988 28.9 97
  124.0011 9.5 32
  125.0146 39.2 132
  126.0454 4.4 14
  127.0539 9.6 32
  128.0517 8.5 28
  129.0452 7.8 26
  130.0385 6.6 22
  135.9936 35.5 120
  137.0014 14.1 47
  138.0098 34.1 115
  139.005 10.2 34
  139.0536 19.8 66
  140.0261 7.6 25
  140.048 8.2 27
  142.0511 9.7 32
  143.0598 43.9 148
  149.0388 3.2 10
  150.0099 5.3 17
  150.0459 18.8 63
  151.0195 3.4 11
  151.0536 71.3 241
  152.0604 97 328
  153.0674 21.7 73
  154.0394 6.2 20
  154.0641 3.6 12
  163.0055 51.7 174
  163.0538 47.5 160
  164.0007 40.3 136
  164.0612 58.4 197
  165.0697 282.4 955
  166.0642 14.8 50
  167.0719 13.6 46
  175.0486 4.1 13
  176.0591 40.6 137
  177.0592 63.4 214
  178.065 95.8 324
  179.0721 144.5 488
  180.0796 43.4 146
  188.0501 3.5 11
  189.0546 4.8 16
  190.0643 44.1 149
  191.072 43 145
  192.0798 50.2 169
  193.0873 41.4 140
  194.0956 8 27
  199.0299 8.5 28
  202.0639 7.3 24
  203.0708 17.2 58
  204.0789 37 125
  205.0762 109.1 369
  206.083 68.2 230
  213.0347 35 118
  214.0407 7.3 24
  219.0913 8.7 29
  239.037 27.3 92
  240.0437 19 64
  241.0524 10.5 35
//