ACCESSION: MSBNK-BAFG-CSL23111018599
RECORD_TITLE: Diazepam; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0w4r-7900000000-24439723e6c452c95c55
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  37.0068 8.6 45
  38.0146 7 37
  39.0227 30.7 163
  48.9831 3.2 17
  49.0064 2.5 13
  50.0146 18.1 96
  51.0227 45.4 241
  59.9982 4.3 22
  61.0064 19.1 101
  61.9783 2.3 12
  62.0144 34.5 183
  63.0224 85.3 454
  64.0172 2 10
  64.0298 6 31
  65.038 33.5 178
  72.9832 30.2 160
  73.0063 10.4 55
  74.0144 50.4 268
  75.0221 55 293
  76.0174 6.2 33
  76.0301 8.6 45
  77.038 57.4 305
  78.0328 3.3 17
  78.0452 4.4 23
  84.9825 5 26
  85.0054 2.5 13
  86.014 5.9 31
  87.0212 9.4 50
  88.0176 2.9 15
  88.0301 8.1 43
  89.0381 187.5 999
  90.0457 21.3 113
  91.0534 27.7 147
  96.9834 3.3 17
  98.0137 11.6 61
  99.0087 54.5 290
  100.0174 61.8 329
  101.0373 5.7 30
  102.033 5.6 29
  102.0436 10.3 54
  103.0417 2.3 12
  104.0494 5.3 28
  108.9824 3.3 17
  109.9906 3.8 20
  110.0139 2.4 12
  110.9997 11.4 60
  111.0221 2.4 12
  113.0371 12.6 67
  114.0342 7.7 41
  115.0534 41.1 218
  116.0494 17.2 91
  117.0563 13.1 69
  118.0627 6.6 35
  122.9986 4.5 23
  123.0207 3.6 19
  124.0266 3 15
  125.0381 12.1 64
  126.0458 23.4 124
  127.038 2.3 12
  127.0541 11.8 62
  128.0512 7.4 39
  129.0441 2.9 15
  135.9937 5.2 27
  137.0363 8.8 46
  138.0094 3.3 17
  138.0436 5.1 27
  139.0542 38.6 205
  140.0494 11.9 63
  142.0529 4.3 22
  149.0374 17 90
  150.0456 87.2 464
  151.0532 98.8 526
  152.0606 63.7 339
  153.0612 10.5 55
  161.0369 5 26
  162.0458 16.4 87
  163.0538 107.6 573
  164.0008 2.8 14
  164.0608 52.9 281
  165.0695 50 266
  166.0638 2.7 14
  174.0467 4.7 25
  175.0401 10.9 58
  176.0546 27.9 148
  177.0577 56.9 303
  178.0644 51.5 274
  179.0717 13.9 74
  188.0481 8.4 44
  189.0548 3.9 20
  190.0642 16.8 89
  191.072 6.4 34
  202.0671 3.1 16
  203.0605 6.8 36
  204.0677 8.3 44
  205.0751 14.4 76
  212.0245 2.2 11
//