MassBank Record: MSBNK-BAFG-CSL23111018907
ACCESSION: MSBNK-BAFG-CSL23111018907
RECORD_TITLE: Clozapine; LC-ESI-QTOF; MS2; 100 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$NAME: Clozapine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C18H19ClN4
CH$EXACT_MASS: 326.1298
CH$SMILES: CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)NC4=CC=CC=C42
CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
CH$LINK: CAS
5786-21-0
CH$LINK: INCHIKEY
QZUDBNBUXVUHMW-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 6.951 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1371
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: splash10-03di-0900000000-4b243791251b6da08beb
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
42.034 6.8 19
63.0222 5.5 15
72.9829 6.2 17
87.0225 5.2 14
88.0298 9.1 25
89.0374 5.9 16
90.0333 3.6 10
98.9994 3.6 10
113.0367 9.8 27
114.035 14.3 40
137.0381 51.5 146
138.0449 81.3 230
139.0504 21.6 61
140.0493 28.6 81
151.054 5.6 15
152.0506 4.9 13
163.0402 9.7 27
164.049 351.6 999
165.0502 100.1 284
166.0658 11.3 32
177.0556 4.9 13
178.064 10 28
179.0641 8.4 23
189.0475 7.8 22
190.0539 12.6 35
191.0603 102.3 290
192.0678 51.8 147
205.074 6.5 18
216.0669 4.4 12
217.0745 4.9 13
218.0803 3.6 10
//