MassBank Record: AU160005

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Clozapine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: 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)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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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 //