ACCESSION: MSBNK-BAFG-CSL23111018637
RECORD_TITLE: Clonazepam; 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$NAME: Clonazepam
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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$SPLASH: splash10-08i3-0890000000-fa44149538c4bd39f7b6
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  77.0373 6.3 21
  78.0451 3.1 10
  102.0342 5 17
  103.0407 10.2 34
  104.049 21.8 74
  105.0574 3.9 13
  116.0471 3.3 11
  125.0144 4.1 14
  129.0443 20.3 69
  130.0521 12.7 43
  138.0101 5.3 18
  139.0538 4.1 14
  140.0495 4.5 15
  150.0449 3.9 13
  151.0538 70.8 242
  152.0611 37.1 127
  153.0687 21.8 74
  154.0637 4.5 15
  163.0524 8.8 30
  164.0598 10 34
  165.0694 22.2 76
  166.0649 15.9 54
  167.0716 29.8 102
  168.0789 4.7 16
  177.0566 28.4 97
  178.0642 70.5 241
  179.0719 88.8 304
  180.0801 64.3 220
  186.0236 15.5 53
  187.0315 6.3 21
  189.0558 3.3 11
  190.0643 103.7 355
  191.0726 27.4 93
  192.0728 21.7 74
  193.086 12.6 43
  195.0926 5 17
  198.0232 3.4 11
  199.029 11.7 40
  201.0326 5 17
  202.0336 6.8 23
  204.0684 12.9 44
  205.0755 129 441
  206.0832 101.8 348
  207.0912 35.6 121
  213.0322 19.6 67
  214.0416 291.7 999
  216.0657 3.9 13
  224.0258 23.1 79
  226.0394 4.1 14
  227.0486 3.6 12
  228.052 4.6 15
  229.0509 3.3 11
  234.0765 5.1 17
  239.0372 11.3 38
  240.044 16.4 56
  241.0523 152.3 521
  242.0594 3.5 11
  269.0483 6.9 23
  270.0538 12.6 43
//