ACCESSION: MSBNK-BAFG-CSL23111018902
RECORD_TITLE: Clozapine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-03dl-0900000000-3b3dcdbb5b6abfc7e951
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  42.0338 7.3 22
  63.0226 4.3 13
  72.9834 6.2 19
  88.0296 3.6 11
  90.0335 5.7 17
  98.9985 3.9 12
  113.0377 4.2 13
  114.0361 5.6 17
  114.046 3.7 11
  123.9931 5.3 16
  137.0378 23.9 74
  138.0452 80.6 252
  139.05 18.2 57
  140.0487 19.7 61
  151.0538 4.2 13
  153.0465 3.3 10
  163.0415 6.3 19
  164.0491 318.6 999
  165.0539 124.9 391
  166.0624 15.4 48
  177.0567 5.2 16
  178.064 8.9 27
  179.0647 9.5 29
  189.046 4.5 14
  190.0575 10.6 33
  191.06 156.1 489
  192.0679 154 482
  193.0759 3.6 11
  205.0737 7.5 23
  213.0336 3.9 12
  216.0692 4.8 15
  217.0765 7.9 24
  218.0843 7 21
  226.0283 9.4 29
  239.0364 3.4 10
//