ACCESSION: MSBNK-BAFG-CSL23111018633
RECORD_TITLE: Clonazepam; 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$NAME: Clonazepam
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₅H₁₀ClN₃O₃
CH$EXACT_MASS: 315.0411
CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl
CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)
CH$LINK: CAS 1622-61-3
CH$LINK: INCHIKEY DGBIGWXXNGSACT-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 9.867 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 316.0484
MS$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$SPLASH: splash10-0udi-1900000000-60b0b0e600597dae068a
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  39.024 2.9 16
  50.0155 3.4 19
  51.0226 9.3 54
  62.0149 2.1 12
  63.023 4.8 27
  65.0389 2.2 12
  74.0143 6.1 35
  75.0226 14.3 83
  76.0189 2.5 14
  76.0297 8.3 48
  77.0381 29.8 173
  78.0348 3.1 18
  78.0457 3.3 19
  86.0148 2.1 12
  87.0222 2.5 14
  89.0388 8.7 50
  98.0157 3.1 18
  99.0226 6.4 37
  101.0378 4.1 23
  102.0339 6.9 40
  102.0446 5.7 33
  103.0412 2.9 16
  104.0495 7.1 41
  113.0381 8.3 48
  114.0338 2 11
  114.0437 2.1 12
  115.0545 8.6 49
  125.0379 13.7 79
  126.0465 22.2 129
  127.0536 16.2 94
  128.0609 10.6 61
  129.045 4 23
  130.0398 3 17
  137.0379 6.8 39
  138.0459 5 29
  139.0535 25.3 147
  140.0487 17.5 101
  149.0381 13.7 79
  150.0464 117.3 681
  151.054 171.9 999
  152.0612 107.1 622
  153.0584 13.4 77
  154.0654 3.5 20
  161.0387 4.2 24
  162.0457 9.5 55
  163.0535 51.6 299
  164.0542 31.4 182
  165.0681 10.7 62
  166.0638 6.4 37
  167.0734 3.3 19
  174.0109 2.2 12
  175.0416 8.1 47
  176.05 21.8 126
  177.0574 89.4 519
  178.0654 67.4 391
  179.0674 17.4 101
  186.0233 3.8 22
  188.0507 26.5 154
  189.0565 7.7 44
  190.0644 10.8 62
  191.0703 4.1 23
  203.0619 7.9 45
  204.0638 7.4 43
  205.0758 31.5 183
  214.0428 2.1 12
  239.041 3 17
//