ACCESSION: MSBNK-BAFG-CSL23111018916
RECORD_TITLE: Clozapine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-03dr-2900000000-b9c4873dc69e5fedcdcf
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  39.0231 3.8 22
  42.0333 3.4 20
  51.0219 2.1 12
  61.0065 5.4 32
  62.0148 7.3 43
  63.0223 16 94
  64.0176 4.5 26
  65.0375 2.6 15
  72.9836 5.4 32
  74.0146 4.2 24
  75.0224 5.6 33
  77.0374 3.4 20
  85.0062 3.4 20
  86.0144 9.9 58
  87.022 16.7 99
  88.0188 5.7 33
  88.0292 10.8 64
  89.0382 10.5 62
  90.0331 2.2 13
  98.0144 4.6 27
  99.0193 4 23
  100.0167 2.9 17
  110.0152 4.8 28
  111.022 8.5 50
  112.0208 9.2 54
  113.0373 18.2 107
  114.0336 19.2 113
  115.0521 3.8 22
  126.0439 2.1 12
  137.0379 65.4 387
  138.0378 53.9 319
  139.0503 14.8 87
  140.0488 18.1 107
  141.0435 2.4 14
  150.0447 4.3 25
  151.0517 5.4 32
  152.0538 2.7 16
  162.0337 4.8 28
  163.0405 10.4 61
  164.0489 168.5 999
  165.0452 29.4 174
  166.0617 2.4 14
  176.051 1.7 10
  177.0558 5.2 30
  178.0644 3.4 20
  179.0653 2.3 13
  189.0426 3.9 23
  190.0533 6.9 40
  191.0591 14.7 87
  192.0671 3.2 18
//