ACCESSION: MSBNK-BAFG-CSL23111018602
RECORD_TITLE: Diazepam; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0iki-9600000000-a90686aacf3358540c86
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  35.9996 2.1 21
  37.0068 10.2 105
  38.0149 9.2 95
  39.0225 33.4 346
  46.9671 2.4 24
  48.9829 3.3 34
  49.0063 3.4 35
  50.0147 30.1 312
  51.0226 48.7 505
  52.0182 1.3 13
  52.0303 1.4 14
  59.9984 6.7 69
  60.9818 1.1 11
  61.0067 22.2 230
  61.9776 1.9 19
  62.0144 40.1 415
  63.0224 80.6 836
  64.0179 2.3 23
  64.0296 3.8 39
  65.0377 20 207
  72.9834 19.7 204
  73.0064 17.1 177
  74.0144 76.7 795
  75.0219 49.7 515
  76.0174 4.6 47
  76.03 13.3 137
  77.0376 28.8 298
  78.033 1.4 14
  78.0452 3 31
  83.9755 1.4 14
  83.9981 1.6 16
  84.9825 4.2 43
  85.0064 4.5 46
  86.0137 12.3 127
  87.0221 15.4 159
  88.0181 3.3 34
  88.0306 5.6 58
  89.0376 96.3 999
  90.0449 5.9 61
  91.0529 9.5 98
  96.9838 1.8 18
  97.0065 2.2 22
  98.0142 20.8 215
  99.0101 52.2 541
  100.0176 35.5 368
  101.0367 4.7 48
  102.0452 9.4 97
  103.043 1 10
  104.0477 1.1 11
  108.9822 1.6 16
  109.0074 3.2 33
  110.0141 7.1 73
  110.9991 2.4 24
  111.0216 5.5 57
  112.0157 1.3 13
  113.0377 14.9 154
  114.0335 2.5 25
  114.0437 2.2 22
  115.0523 17.1 177
  116.0477 3.4 35
  117.0561 2.8 29
  122.0146 5.1 52
  123.0216 6 62
  124.0314 3.7 38
  125.0378 11.4 118
  126.0454 18.8 195
  127.0409 3.9 40
  127.0528 3 31
  128.0488 2.7 28
  128.0607 1 10
  137.0373 8 82
  138.0453 3.8 39
  139.0538 19.5 202
  140.0489 5.5 57
  149.0377 10.8 112
  150.0455 66.2 686
  151.0535 39.4 408
  152.0603 17.4 180
  153.0565 2.8 29
  161.0378 9.9 102
  162.0447 19.2 199
  163.0536 63.4 657
  164.0612 14.7 152
  165.0676 8 82
  174.0449 4.2 43
  175.0418 8.7 90
  176.0494 11.7 121
  177.0564 22.8 236
  178.0646 8.1 84
  188.0476 5.7 59
  189.0535 1.9 19
  190.0651 4.2 43
  201.0594 1.3 13
  202.053 1 10
  203.0663 2.6 26
  204.0547 1.6 16
//