ACCESSION: MSBNK-BAFG-CSL23111018611
RECORD_TITLE: Diazepam; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-05mx-3920000000-ef8a4edec56d4df880d2
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  39.0225 7.6 26
  51.0221 9.9 34
  58.0291 6.2 21
  61.0063 4.4 15
  62.0145 7.1 24
  63.0225 26.3 91
  65.0377 39.5 138
  72.9827 12.5 43
  74.0148 6.9 24
  75.0225 21.5 75
  77.038 74.9 261
  78.0449 4.8 16
  79.0535 3.9 13
  89.038 231.5 809
  90.0459 100.7 352
  91.0536 161.2 563
  98.9988 54.1 189
  100.0175 33.1 115
  102.0327 14.5 50
  103.0416 4.8 16
  104.0487 37.7 131
  110.999 31.4 109
  112.0056 8.2 28
  114.0104 4.7 16
  114.0327 7.9 27
  115.047 16 55
  116.0484 64.4 225
  117.0565 83.5 291
  118.0644 85.6 299
  119.0715 20.7 72
  122.9992 29.7 103
  124.0073 6 20
  125.0145 71.3 249
  126.0245 4.8 16
  127.0452 7.5 26
  128.0495 5.3 18
  129.0439 7.3 25
  130.0404 4.8 16
  135.9941 26.4 92
  137.0023 14.2 49
  138.0098 45.3 158
  139.0111 12.5 43
  139.0534 9.6 33
  140.025 10.6 37
  140.047 4.3 15
  142.0512 9.7 33
  143.0599 72.8 254
  144.0663 6 20
  150.0103 14.5 50
  150.046 8.2 28
  151.0188 6.8 23
  151.0533 45.6 159
  152.0266 3.1 10
  152.0613 57.9 202
  153.0335 5.5 19
  153.0698 19.3 67
  154.0407 21.7 75
  154.0634 4.3 15
  162.0099 3.1 10
  163.0057 83.1 290
  163.0525 22.3 77
  164.0006 35.1 122
  164.0607 43.8 153
  165.0695 285.7 999
  166.0719 18.3 63
  167.0765 18.8 65
  176.0601 26.1 91
  177.0219 4.6 16
  177.0607 49.1 171
  178.0656 58.9 205
  179.0726 119.5 417
  180.0804 68.6 239
  189.0564 3.2 11
  190.0649 40.5 141
  191.0722 44.5 155
  192.0808 86.9 303
  193.0878 108.4 379
  194.0951 23.1 80
  199.0308 11 38
  202.0622 3.6 12
  203.0716 14.4 50
  204.0798 55.6 194
  205.0757 102.5 358
  206.0834 140 489
  207.091 14.8 51
  213.0329 30.8 107
  214.0411 13.7 47
  219.0929 14.3 50
  220.1001 5.2 18
  221.107 10 34
  226.0352 4.1 14
  227.048 5.2 18
  228.0572 3.2 11
  239.0368 29.6 103
  240.0457 37.9 132
  241.053 44.2 154
//