MassBank Record: MSBNK-BAFG-CSL23111018343
ACCESSION: MSBNK-BAFG-CSL23111018343
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: splash10-0032-0090000000-373af4bf9e8be236b6f0
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
34.9694 12.8 489
41.9978 1.7 65
45.9922 0.7 26
118.032 0.4 15
140.049 0.9 34
146.0219 0.8 30
177.0558 0.5 19
189.057 0.6 22
191.0596 1.6 61
192.0439 0.9 34
193.0375 0.5 19
193.0516 0.6 22
203.0578 0.6 22
204.0681 1.7 65
205.0534 3.5 133
219.0565 12.1 463
220.0637 4 153
221.0463 1 38
231.0541 7.4 283
232.0627 19.5 746
234.0501 0.4 15
238.0267 0.5 19
240.0206 0.8 30
241.0259 0.6 22
247.0498 25 956
248.0569 19.2 734
250.0221 0.4 15
250.0394 0.4 15
251.0426 5.9 225
256.0138 0.7 26
261.0531 2.7 103
266.0227 0.5 19
271.0252 0.9 34
277.044 0.6 22
278.0548 26.1 999
286.0137 17.7 677
287.0247 2.1 80
314.0333 1.4 53
//