ACCESSION: MSBNK-BAFG-CSL23111018349
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 NEGATIVE
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$FOCUSED_ION: PRECURSOR_M/Z 314.0338
MS$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$SPLASH: splash10-00ls-2190000000-329d5dbe7fe29c31b2a4
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  34.9694 19.7 748
  41.9983 3 113
  45.9928 1 37
  118.0279 0.7 26
  139.0403 0.6 22
  140.0497 2.3 87
  146.0221 1 37
  164.0507 0.8 30
  165.0454 0.4 15
  165.0578 1 37
  176.05 0.5 18
  177.0513 0.5 18
  189.053 1.4 53
  191.0579 4.2 159
  192.0453 1.7 64
  193.0598 0.5 18
  203.0593 2.4 91
  204.0461 1.6 60
  204.0664 1.4 53
  205.0512 3.8 144
  206.0455 0.6 22
  219.0553 22.2 843
  220.0391 0.7 26
  220.0623 2.8 106
  221.0455 1.7 64
  230.0538 0.4 15
  231.0554 8.3 315
  232.0617 12.1 459
  240.0186 0.5 18
  247.0504 26.3 999
  248.0573 4.6 174
  250.0335 0.4 15
  251.045 4.2 159
  256.0091 0.9 34
  261.0619 0.6 22
  278.0521 2.5 94
//