ACCESSION: MSBNK-BAFG-CSL23111018910
RECORD_TITLE: Clozapine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0006-0900000000-b2fedf3265ec651f6517
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  42.0339 7.9 25
  63.022 3.6 11
  72.983 4.2 13
  90.033 6.5 20
  98.9986 4.4 14
  114.0438 3.3 10
  123.9935 9.3 30
  137.0377 12.4 40
  138.0449 57.4 185
  139.0501 9.4 30
  140.0491 11.5 37
  163.0421 4.5 14
  164.0488 214.5 692
  165.0555 113.5 366
  166.064 14.3 46
  178.0643 5.9 19
  179.0658 8.8 28
  190.0574 9.5 30
  191.0598 149.7 483
  192.0678 309.3 999
  193.0743 5.4 17
  200.024 5.3 17
  205.0755 10.1 32
  206.0809 4.7 15
  207.0897 3.6 11
  213.0332 5 16
  215.0347 3.4 10
  216.0667 3.9 12
  217.0761 7.6 24
  218.0832 12.2 39
  220.0846 4.4 14
  226.0293 27.1 87
  234.1012 3.3 10
  239.0361 3.3 10
  240.0399 5.1 16
  253.0512 3.6 11
//