ACCESSION: MSBNK-BAFG-CSL23111018605
RECORD_TITLE: Diazepam; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0006-2930000000-b1eb8cff73d2b0d0ef3d
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  51.0233 4.1 11
  58.0286 9.2 25
  63.022 12.7 35
  65.0379 28.1 78
  72.983 5.6 15
  75.0218 9.3 25
  77.038 60.5 168
  78.0452 4.4 12
  79.053 4.5 12
  89.0379 148.9 414
  90.0453 72.9 202
  91.0535 180.8 502
  98.9986 36.5 101
  100.0169 12.8 35
  102.0337 7.9 21
  104.0484 39.8 110
  110.9988 27 75
  112.006 7.3 20
  113.0149 7.4 20
  114.0094 5.5 15
  114.0325 7.6 21
  115.0409 5.3 14
  116.0487 60.5 168
  117.0566 102 283
  118.0643 103.5 287
  119.0717 46.2 128
  122.999 27.3 75
  124.0066 8.6 23
  125.0147 117.1 325
  126.0218 11.2 31
  127.041 4.2 11
  128.0509 4.3 11
  129.0437 6.6 18
  130.0397 4.3 11
  131.0585 4.9 13
  135.9946 16.1 44
  137.0016 11.5 31
  138.0096 48.6 135
  139.0175 21.9 60
  139.0532 3.8 10
  140.0258 18.8 52
  141.0337 3.9 10
  142.0514 8.2 22
  143.0594 106.3 295
  144.0671 15.1 41
  145.0746 4.5 12
  147.0685 5.9 16
  150.0099 26.6 73
  151.017 11 30
  151.0536 19.5 54
  152.027 8.7 24
  152.0603 31.8 88
  153.0337 11.6 32
  153.0693 13.9 38
  154.0407 82.8 230
  162.0096 6.1 16
  163.005 88.6 246
  163.052 8.1 22
  164.0002 21.5 59
  164.0608 23.2 64
  165.0216 9.7 26
  165.0691 226.2 629
  166.0761 23 63
  167.0119 5 13
  167.0747 17.8 49
  172.0633 5.5 15
  176.0614 12.7 35
  177.0216 18.3 50
  177.0631 23.8 66
  178.0663 32.7 90
  179.0377 13.3 36
  179.0715 73.9 205
  180.0794 96.4 268
  181.0862 5.6 15
  190.0635 31.3 87
  191.0724 42 116
  192.0802 133.6 371
  193.0884 359.2 999
  194.0964 53.6 149
  199.0303 15 41
  201.0341 4.5 12
  203.0705 10.1 28
  204.0799 85.7 238
  205.0755 70.7 196
  206.0838 237 659
  207.0919 55.5 154
  213.0328 17.4 48
  214.0413 17.1 47
  216.0593 4.4 12
  219.0931 12.8 35
  220.0981 14.2 39
  221.1081 42.9 119
  222.1157 26.1 72
  226.0417 7.4 20
  227.0486 21.2 58
  228.056 11 30
  239.0363 28.4 78
  240.0452 48.9 135
  241.0526 158 439
  255.0704 7.8 21
  269.046 4.4 12
//