MassBank Record: AU160001

Home Search Record Index Data Privacy Imprint


Clozapine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU160001
RECORD_TITLE: Clozapine; LC-ESI-QTOF; MS2; CE: 10 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)C1=C2C=CC=CC2=NC2=C(N1)C=C(Cl)C=C2 CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3 CH$LINK: CAS 5786-21-0 CH$LINK: CHEBI 3766 CH$LINK: PUBCHEM CID:2818 CH$LINK: INCHIKEY ZUXABONWMNSFBN-UHFFFAOYSA-N CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$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$FOCUSED_ION: BASE_PEAK 327.1372 MS$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$SPLASH: splash10-004i-0009000000-a33cd62126fb01c2b623 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 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 -12.82 327.1374 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$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 270.0787 14568 14 271.0818 1772 2 272.0763 3600 3 273.0759 600 1 327.1374 1062240 999 328.1406 188380 177 329.1346 275964 26 330.1372 26040 24 //