ACCESSION: MSBNK-BAFG-CSL23111018354
RECORD_TITLE: Clonazepam; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-000t-0090000000-4b7e9acd99615e830d70
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  34.9693 18.4 403
  41.9981 1.9 41
  45.9929 1 21
  139.0468 0.5 10
  140.0493 1.2 26
  146.023 1.2 26
  164.0483 0.5 10
  165.0523 0.7 15
  177.0549 0.8 17
  191.0594 3 65
  192.0426 0.8 17
  192.056 0.6 13
  193.0392 0.7 15
  203.0587 2.1 46
  204.0677 2.5 54
  205.0506 5.5 120
  206.0408 0.7 15
  219.0561 22.6 496
  220.0638 9.7 212
  221.0472 1.6 35
  231.0566 11.6 254
  232.063 40.4 887
  234.0415 0.7 15
  238.0315 0.5 10
  241.0301 1.5 32
  247.0495 45.5 999
  248.0581 32 702
  250.0362 0.9 19
  251.0458 7.2 158
  256.0147 1 21
  261.0543 2.8 61
  266.0195 0.8 17
  266.0327 0.7 15
  271.0281 1.7 37
  277.0451 0.7 15
  278.0574 16.5 362
  286.0136 9 197
  287.0157 0.6 13
//