ACCESSION: MSBNK-BAFG-CSL23111018351
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 NEGATIVE
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$FOCUSED_ION: PRECURSOR_M/Z 314.0338
MS$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$SPLASH: splash10-00lu-6490000000-e8d14630f9e887d6ee04
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  34.9693 12.1 999
  41.998 3.2 264
  45.9932 1.2 99
  139.043 0.8 66
  140.0482 2.3 189
  164.0499 1.4 115
  165.0566 0.6 49
  176.0508 0.6 49
  188.0498 0.9 74
  191.0614 4.4 363
  192.0459 1.5 123
  203.0626 0.7 57
  205.0529 1.8 148
  219.0564 11.4 941
  221.0475 0.5 41
  230.0457 0.5 41
  231.0528 2.5 206
  232.0622 0.9 74
  247.0503 4.3 355
  251.044 1.1 90
//