ACCESSION: MSBNK-BAFG-CSL23111018906
RECORD_TITLE: Clozapine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-03di-1900000000-d2a0b6a9ce2d4c83e9c0
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  39.0227 3 10
  42.0336 5.8 20
  62.0147 5.1 18
  63.0226 9.3 33
  64.0176 4.2 15
  72.9828 7.7 27
  74.0153 3.8 13
  75.0216 4.2 15
  77.0384 3.8 13
  86.0142 5.7 20
  87.0221 11.4 40
  88.0179 4.4 15
  88.0304 11.8 42
  89.0373 11.3 40
  111.0217 3.8 13
  112.0227 6.1 21
  113.0376 13.2 47
  114.0333 21 75
  115.0535 4.8 17
  137.0374 65.5 235
  138.0429 67.6 242
  139.0511 21.1 75
  140.0488 26.7 95
  141.0447 4.1 14
  151.0516 5.8 20
  152.0523 4.4 15
  162.0325 4.7 16
  163.0424 9.3 33
  164.0489 278.4 999
  165.0464 54.5 195
  166.0639 5.4 19
  177.0579 5.1 18
  178.0633 5.1 18
  179.0616 3.2 11
  189.0443 6.1 21
  190.0563 8.5 30
  191.0596 44.3 158
  192.0674 12.9 46
  205.0744 3.8 13
  216.0649 4.3 15
  217.0715 3.5 12
//