ACCESSION: MSBNK-BAFG-CSL23111018915
RECORD_TITLE: Clozapine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-01p9-7900000000-ad6ba6e53a8d34e7d083
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  37.0064 2.8 62
  38.0143 1.7 37
  39.0229 6.1 136
  42.034 2.5 55
  43.0412 0.5 11
  46.9677 0.6 13
  48.9842 0.9 20
  50.0142 1.6 35
  51.0235 3.8 84
  52.018 0.6 13
  59.9993 2.7 60
  61.0072 11.5 257
  62.0149 14.5 324
  63.0227 21.9 489
  64.0172 4.3 96
  65.0379 2.4 53
  72.9834 4 89
  73.0057 1 22
  74.0148 9.7 216
  75.01 0.7 15
  75.0225 6.7 149
  76.0176 1.3 29
  76.0297 1.1 24
  77.0378 2.5 55
  83.9991 1.7 37
  85.0057 7 156
  86.0004 0.5 11
  86.0145 18.6 415
  87.0226 25.4 567
  88.0182 12.7 283
  88.0298 7.7 172
  89.0374 9.2 205
  90.0358 2.2 49
  97.0064 1.1 24
  98.0139 6.9 154
  99.0083 2.7 60
  99.0221 3.2 71
  100.0175 2.9 64
  101.0397 0.8 17
  102.0326 0.6 13
  102.0457 0.8 17
  109.0081 1.8 40
  110.0005 0.6 13
  110.0134 7.6 169
  111.0216 12.6 281
  112.0182 11.7 261
  113.037 14.2 317
  114.0334 15.6 348
  115.0537 1.2 26
  122.0155 1 22
  123.0103 2.7 60
  124.0193 1.4 31
  125.0373 1.2 26
  126.0316 0.5 11
  126.0453 0.8 17
  127.0455 1.1 24
  135.01 0.7 15
  136.0193 1 22
  136.031 1.3 29
  137.0378 41.6 929
  138.0328 27.6 616
  139.0305 1 22
  139.0538 5.5 122
  140.0488 6.2 138
  149.0374 0.5 11
  150.0441 3.9 87
  151.0477 3 67
  152.0501 0.9 20
  153.0482 0.7 15
  162.0348 5.5 122
  163.0404 7.2 160
  164.0487 44.7 999
  165.0456 7 156
  175.0411 1.1 24
  177.0558 1.6 35
  178.0633 0.8 17
  188.0512 1.5 33
  189.0438 2.3 51
  190.0541 2.6 58
  191.0591 2.1 46
  192.0664 0.5 11
  203.0604 0.8 17
//