MassBank Record: AU160003

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Clozapine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: 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)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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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 //