ACCESSION: MSBNK-Athens_Univ-AU160005
RECORD_TITLE: Clozapine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 7.3 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$FOCUSED_ION: BASE_PEAK 327.1371
MS$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$SPLASH: splash10-0006-0930000000-739c94af174095b6ba48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  192.0675 C13H8N2+ 2 192.0682 -3.59
  193.0707 C5H12ClN5O+ 1 193.0725 -9.29
  194.0782 C5H13ClN5O+ 1 194.0803 -10.72
  207.089 C14H11N2+ 2 207.0917 -12.8
  208.0981 C14H12N2+ 2 208.0995 -6.96
  215.0359 C13H3N4+ 2 215.0352 2.92
  219.0663 C13H7N4+ 2 219.0665 -0.88
  226.0284 C13H7ClN2+ 2 226.0292 -3.71
  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
  241.0508 C15H5N4+ 2 241.0509 -0.42
  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
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  192.0675 1043984 999
  193.0707 109696 104
  194.0782 5616 5
  207.089 5412 5
  208.0981 5472 5
  215.0359 6448 6
  219.0663 5244 5
  226.0284 36800 35
  227.0364 95448 91
  228.0392 11084 11
  229.0333 23880 23
  241.0508 5300 5
  270.0787 165184 158
  271.0818 23436 22
  272.0763 41872 40
//