ACCESSION: MSBNK-BAFG-CSL23111018600
RECORD_TITLE: Diazepam; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0w2i-5900000000-2ab5ab1972fd33e1a45a
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  37.0068 5.6 21
  38.0148 4.8 18
  39.0227 26.1 101
  50.0147 11.7 45
  51.0227 40.2 155
  59.9989 3.7 14
  61.0068 12.7 49
  62.0145 27 104
  63.0223 79.7 308
  64.0302 6.9 26
  65.0382 42.3 163
  72.9836 33.4 129
  73.0059 8.1 31
  74.0143 36 139
  75.0223 54.2 209
  76.0189 4.1 15
  76.0298 7.9 30
  77.0383 69.2 267
  78.0328 3.3 12
  78.0447 4.7 18
  84.9832 4.7 18
  86.0139 3.5 13
  87.0217 6.8 26
  88.0179 3.7 14
  88.0301 6.9 26
  89.0383 258 999
  90.0457 40 154
  91.0536 51.7 200
  96.9837 3.6 13
  98.014 4.9 18
  99.0047 53 205
  100.0177 80.7 312
  101.0374 7.1 27
  102.0346 17.9 69
  103.0396 3.1 12
  104.0489 11.5 44
  108.9827 4.5 17
  109.9915 4 15
  110.9988 19.9 77
  112.0058 3.2 12
  113.0385 9 34
  114.0339 8.7 33
  115.0534 45.7 176
  116.0484 33 127
  117.0564 23.3 90
  118.0649 15.1 58
  122.9993 9.5 36
  124.0001 2.9 11
  125.0142 3.1 12
  125.0375 11 42
  126.0457 16 61
  127.0526 13 50
  128.0509 7.5 29
  128.0614 3 11
  130.0416 3.3 12
  135.9943 13.5 52
  137.0026 3.4 13
  137.0386 6.7 25
  138.0087 6.9 26
  138.0441 4.9 18
  139.0053 3.1 12
  139.054 44.7 173
  140.0479 12.3 47
  142.0519 5.9 22
  143.0605 6.4 24
  149.0383 12.7 49
  150.046 71.5 276
  151.0535 111.9 433
  152.0615 88.8 343
  153.0575 13.6 52
  161.037 3.1 12
  162.0463 10 38
  163.0051 3.6 13
  163.0537 106.8 413
  164.0015 11.6 44
  164.0608 77.6 300
  165.0698 106.6 412
  166.0646 5.3 20
  167.0738 3 11
  175.0443 9.5 36
  176.0595 42.5 164
  177.0573 67.6 261
  178.0653 86.7 335
  179.0719 37.5 145
  180.081 3.8 14
  188.0495 10.7 41
  189.0573 5.1 19
  190.0649 27.1 104
  191.072 18.1 70
  192.0787 6.6 25
  193.0894 3.5 13
  201.0569 3 11
  202.0604 6.2 24
  203.0665 13.6 52
  204.0682 10.3 39
  205.0765 38.6 149
  213.0329 8.3 32
  239.0376 3.9 15
//