ACCESSION: MSBNK-BAFG-CSL23111018608
RECORD_TITLE: Diazepam; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0ir0-9400000000-a818d2a4233e8712a01f
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  35.9993 3.1 35
  37.007 13.3 150
  38.0148 10.9 123
  39.0227 31.6 357
  46.9681 2.8 31
  48.9842 3.9 44
  49.0073 5.4 61
  50.0148 38.8 439
  51.0225 51.3 581
  52.018 1.8 20
  52.0308 1 11
  59.9986 6.5 73
  60.9818 0.9 10
  61.0064 30.6 346
  61.9788 1 11
  62.0145 49.9 565
  63.0224 75.2 851
  64.0188 2.3 26
  64.0311 2.8 31
  65.0377 13.9 157
  71.9977 1.3 14
  72.9833 17.2 194
  73.0064 20.9 236
  74.0145 88.2 999
  75.0222 53.9 610
  76.0189 5.4 61
  76.0298 11.5 130
  77.0376 22.8 258
  78.0451 2.3 26
  83.9755 1.1 12
  83.9983 2.4 27
  84.983 2.6 29
  85.0066 7.8 88
  86.0144 17.8 201
  87.0218 18.1 205
  88.0179 2.5 28
  88.0286 4.7 53
  89.0378 63.5 719
  90.046 4.3 48
  91.0532 4.8 54
  96.9841 1.2 13
  97.0058 2.6 29
  98.014 27.3 309
  99.0102 55.6 629
  100.0185 22.4 253
  101.0378 4.3 48
  102.0317 1.4 15
  102.0457 6.7 75
  103.0406 1.1 12
  108.9837 0.9 10
  109.0056 2.5 28
  110.0144 8.6 97
  111.0028 1.5 16
  111.0221 5.8 65
  112.0195 1.4 15
  113.0379 13 147
  114.0338 2.4 27
  114.0456 1.1 12
  115.0536 12.2 138
  116.048 1.1 12
  117.0575 1.3 14
  122.0142 9.5 107
  123.0221 6.4 72
  124.0289 4.3 48
  125.037 8.6 97
  126.0449 13.5 152
  127.0428 1.8 20
  127.0533 1.6 18
  128.0496 1.3 14
  134.0136 1.6 18
  136.0229 1 11
  137.0383 9.3 105
  138.032 0.9 10
  138.0452 3.4 38
  139.0534 11 124
  140.0483 2.1 23
  149.0376 10 113
  150.0457 48.6 550
  151.053 23.4 265
  152.0583 8.4 95
  153.0532 1.5 16
  161.0378 9.5 107
  162.0451 16.6 188
  163.0532 46 521
  164.0558 7.3 82
  165.0677 3 33
  174.0457 2.7 30
  175.0438 7.3 82
  176.0496 6.6 74
  177.0573 10.5 118
  178.0671 3.2 36
  188.0488 4.1 46
  189.0556 1.4 15
  190.0648 1.8 20
  201.0574 1 11
  203.058 1.4 15
//