ACCESSION: MSBNK-Athens_Univ-AU160003
RECORD_TITLE: Clozapine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1600

CH$NAME: Clozapine
CH$NAME: 3-chloro-6-(4-methylpiperazin-1-yl)-5H-benzo[b][1,4]benzodiazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₉ClN₄
CH$EXACT_MASS: 326.1298243
CH$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$LINK: CHEBI 3766
CH$LINK: PUBCHEM CID:135398737
CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2716

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.4 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 327.137
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1371
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-00di-0090000000-923b03dd27210d165e53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  192.0672 C10H10NO3+ 1 192.0655 8.9
  227.0364 C13H8ClN2+ 2 227.0371 -3.09
  228.0392 C12[13]CH8ClN2+ 1 228.0401 -3.95
  229.0333 C13H8[37]ClN2+ 1 229.0344 -4.80
  270.0787 C15H13ClN3+ 1 270.0793 -2.22
  271.0818 C14[13]CH13ClN3+ 1 271.0822 -0.74
  272.0763 C15H13[37]ClN3+ 1 272.0767 -1.47
  273.0759 C14[13]CH13[37]ClN3+ 1 273.0794 -12.82
  296.0945 C17H15ClN3+ 1 296.0949 -1.35
  297.0981 C16[13]CH15ClN3+ 1 297.0979 0.67
  298.0919 C17H15[37]ClN3+ 1 298.0924 -1.68
  299.0947 C16[13]CH15[37]ClN3+ 1 299.0951 -1.34
  327.1374 C18H20ClN4+ 1 327.1371 0.97
  328.1406 C17[13]CH20ClN4+ 1 328.1401 1.52
  329.1346 C18H20[37]ClN4+ 1 329.1347 -0.3
  330.1372 C17[13]CH20[37]ClN4+ 1 330.1373 -0.3
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  192.0672 44628 35
  227.0364 76880 60
  228.0392 10524 8
  229.0333 19896 15
  270.0787 1286864 999
  271.0818 162964 127
  272.0763 273876 213
  273.0759 22624 18
  296.0945 99472 77
  297.0981 15936 12
  298.0919 23696 19
  299.0947 2712 2
  327.1374 73464 57
  328.1406 13248 10
  329.1346 18992 15
  330.1372 2456 2
//