ACCESSION: MSBNK-BAFG-CSL23111018914
RECORD_TITLE: Clozapine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-01p9-9600000000-6245ee938621be7c7c17
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  37.0075 3 122
  38.015 2 81
  39.023 5.7 232
  42.0333 3.2 130
  43.0419 0.5 20
  46.9678 0.5 20
  48.9841 0.8 32
  50.015 2.3 93
  51.0233 4.2 171
  52.0171 0.5 20
  59.9995 2.3 93
  61.007 12.6 513
  62.0149 14.8 603
  63.023 22 897
  64.0183 4.9 199
  65.0377 2.1 85
  72.9838 3.6 146
  73.0074 1.8 73
  74.015 9.9 403
  75.0103 0.7 28
  75.0226 5.5 224
  76.0176 1.6 65
  76.0297 0.8 32
  77.0378 1.7 69
  83.999 2.4 97
  85.0066 11.1 452
  86.0018 0.6 24
  86.0144 21.7 884
  87.0224 24.4 994
  88.0188 16.1 656
  89.038 8.5 346
  90.0326 1.5 61
  97.0079 0.9 36
  98.0153 7 285
  99.0101 3.1 126
  99.0221 2.5 101
  100.0182 2.4 97
  100.029 0.6 24
  102.0448 0.8 32
  109.0062 2.9 118
  110.0013 0.6 24
  110.0141 8 326
  111.0214 13.7 558
  112.0173 11.2 456
  113.0378 10.4 424
  114.0334 10 407
  115.0407 1 40
  115.0549 0.9 36
  116.0531 0.5 20
  122.0159 1.3 53
  123.0128 2.8 114
  124.0178 1.4 57
  125.0375 0.8 32
  126.0483 0.9 36
  135.0097 0.7 28
  136.0264 2.3 93
  137.0377 24.5 999
  138.0336 15.1 615
  139.0379 0.5 20
  139.0517 1.8 73
  140.0473 3.7 150
  149.0354 0.6 24
  150.046 2 81
  151.0513 1 40
  152.0456 0.8 32
  162.0338 3.7 150
  163.0425 3.8 154
  164.0494 16.6 676
  165.0428 2.8 114
  175.0414 0.6 24
  176.0523 0.7 28
  177.0602 1.1 44
  188.0477 0.5 20
  189.0421 1.6 65
  190.0543 0.7 28
  216.0622 0.4 16
//