ACCESSION: MSBNK-BAFG-CSL23111018644
RECORD_TITLE: Clonazepam; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-06r6-0390000000-d2a04060a3480e4b49f2
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  103.0414 11.6 27
  104.0492 19.7 46
  105.0568 7.6 18
  125.0143 5.7 13
  129.0436 8.9 21
  130.0521 19.6 46
  138.0105 5.5 13
  151.0528 19.5 46
  152.0617 13.3 31
  153.0711 8.2 19
  165.0694 16.1 38
  166.0653 11.9 28
  167.0732 23.5 55
  168.0792 4.8 11
  177.0573 8.7 20
  178.0647 33.4 79
  179.0722 58.8 140
  180.0809 61 145
  186.0222 14.8 35
  190.0657 106.2 252
  191.0736 27.8 66
  192.0784 19.9 47
  193.0865 22.9 54
  195.0925 18.5 44
  198.0227 6.3 15
  199.0298 7.9 18
  201.0328 5 11
  202.0302 7.7 18
  205.0765 94.9 226
  206.0838 151.9 361
  207.0918 134.5 320
  213.0339 33.1 78
  214.0424 419.4 999
  223.0874 5.8 13
  224.0265 15.2 36
  226.0403 8.5 20
  227.0481 9.5 22
  228.0541 15 35
  229.0532 4.7 11
  234.0767 7.6 18
  235.0872 7.7 18
  239.0375 4.4 10
  240.045 15 35
  241.0532 364.9 869
  242.0614 24.2 57
  269.0477 43 102
  270.0561 201.2 479
//