ACCESSION: MSBNK-BAFG-CSL23111018903
RECORD_TITLE: Clozapine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-03dr-4900000000-aa2f09dfff5c5e99b8f6
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  37.0069 2.4 27
  38.0147 1 11
  39.0226 4.4 50
  42.0341 3.4 38
  43.0421 0.9 10
  50.0145 1.5 17
  51.0232 2.7 30
  59.9992 1.7 19
  61.0072 7.2 82
  62.0148 11 126
  63.0223 18.5 211
  64.0174 4.1 46
  65.038 2.3 26
  72.9836 5.2 59
  73.0075 1 11
  74.0145 6.7 76
  75.0228 5.1 58
  76.0171 1.3 14
  76.0291 1.4 16
  77.0377 2.1 24
  85.007 5.4 61
  86.0142 13.7 156
  87.022 23.5 269
  88.0194 11.1 127
  88.0297 8.5 97
  89.0375 11.2 128
  90.0323 2.1 24
  98.0144 5.3 60
  99.009 1.3 14
  99.0218 3.6 41
  100.0176 2.5 28
  101.0393 1 11
  102.0341 1 11
  109.0045 1.5 17
  110.0141 4.4 50
  111.0212 11.5 131
  112.0169 7.2 82
  112.0286 2.7 30
  113.0377 17.8 203
  114.0332 20.3 232
  115.0392 1 11
  115.0524 1.2 13
  116.0497 0.9 10
  123.0089 2.6 29
  125.0385 1.4 16
  126.0405 2 22
  127.0397 1.5 17
  136.0286 1.4 16
  137.0376 53.5 612
  138.0339 36.7 420
  139.0409 3 34
  139.0522 5.8 66
  140.0483 11 126
  141.0446 1 11
  150.0438 3.6 41
  151.0522 3.2 36
  152.0467 1.1 12
  152.06 1 11
  162.0327 6.2 71
  163.0408 9.1 104
  164.0489 87.2 999
  165.0446 14.4 164
  175.0404 1.3 14
  176.0474 1.4 16
  177.055 2.3 26
  178.0647 2.2 25
  179.061 1.1 12
  188.0501 1.7 19
  189.0432 5 57
  190.0531 3.5 40
  191.0596 5.7 65
  203.0578 1.2 13
//