ACCESSION: MSBNK-BAFG-CSL23111018612
RECORD_TITLE: Diazepam; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0w91-9300000000-7b4ebf6bca13f4a9ccdf
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  35.9989 3.5 38
  37.0071 15.3 168
  38.0147 13.6 149
  39.0227 34.8 382
  46.9678 2.6 28
  48.9832 3.2 35
  49.0064 8.5 93
  50.0148 42.8 470
  51.0226 47.2 519
  52.0176 1.7 18
  52.0307 1.3 14
  59.9983 9.3 102
  60.9831 1.2 13
  61.0066 33.9 372
  62.0146 51.2 563
  63.0223 69.7 766
  64.017 2.1 23
  64.0301 2.5 27
  65.0381 10.6 116
  71.9991 1.5 16
  72.9836 12.8 140
  73.0061 24.4 268
  74.0145 90.8 999
  75.0217 41.6 457
  76.0175 4.3 47
  76.0299 9.6 105
  77.0377 16.4 180
  78.046 1.8 19
  83.9755 1 11
  83.9985 2.5 27
  84.9824 2 22
  85.0066 11.6 127
  86.0141 22.4 246
  87.0222 19.4 213
  88.0176 2.7 29
  88.0287 3.9 42
  89.0381 48.6 534
  90.0451 2.1 23
  91.0528 1.7 18
  97.007 4.7 51
  98.0143 37.5 412
  99.0096 51 561
  100.0171 12.2 134
  101.038 2.5 27
  102.0342 1.3 14
  102.0454 3.9 42
  109.0057 5 55
  110.0136 10.4 114
  111.021 8.3 91
  112.0181 1.2 13
  113.0375 9.2 101
  114.032 2.7 29
  115.0544 7.2 79
  122.0132 9.3 102
  123.0078 1.7 18
  123.0207 5.5 60
  124.029 3 33
  125.0381 6.2 68
  126.0453 9.2 101
  127.042 2.4 26
  134.0156 1.6 17
  136.0235 1 11
  137.0381 5.5 60
  138.0418 2.2 24
  139.0528 6.3 69
  140.0489 2 22
  149.0379 7.8 85
  150.0459 35.7 392
  151.0519 11.7 128
  152.0595 3.4 37
  161.0372 9.9 108
  162.0451 13.9 152
  163.0533 26.4 290
  164.0484 1.3 14
  164.0594 1.7 18
  165.0685 1.3 14
  174.0455 2.2 24
  175.0407 5.3 58
  176.0493 4.2 46
  177.0583 7.2 79
  178.0632 1 11
  188.0481 2.5 27
  189.0589 1.1 12
  190.0659 1.2 13
  204.0585 1.1 12
//