MassBank Record: AU156305

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Norclozapine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU156305
RECORD_TITLE: Norclozapine; 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 1563

CH$NAME: Norclozapine CH$NAME: 3-chloro-6-piperazin-1-yl-5H-benzo[b][1,4]benzodiazepine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H17ClN4 CH$EXACT_MASS: 312.1141742 CH$SMILES: ClC1=CC2=C(C=C1)N=C1C=CC=CC1=C(N2)N1CCNCC1 CH$IUPAC: InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19,21H,7-10H2 CH$LINK: CAS 6104-71-8 CH$LINK: CHEBI 64050 CH$LINK: PUBCHEM CID:2820 CH$LINK: INCHIKEY HESZUPIXRNZIOI-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2718
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 7.4 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$FOCUSED_ION: BASE_PEAK 313.1216 MS$FOCUSED_ION: PRECURSOR_M/Z 313.1215 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$SPLASH: splash10-0006-0910000000-972a59138eb93e1b8504 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 192.0676 C13H8N2+ 2 192.0682 -3.35 193.0705 C12[13]CH8N2+ 1 193.0713 -4.14 218.0831 C15H10N2+ 2 218.0838 -3.54 219.0664 C13H7N4+ 2 219.0665 -0.49 220.0854 C14H10N3+ 2 220.0869 -6.75 226.0287 C13H7ClN2+ 2 226.0292 -2.32 227.0366 C13H8ClN2+ 1 227.0371 -2.2 228.0399 C12[13]CH8ClN2+ 1 228.0401 -0.88 229.0338 C13H8[37]ClN2+ 1 229.0344 -2.62 253.0518 C15H10ClN2+ 1 253.0527 -3.56 254.0563 C14[13]CH10ClN2+ 1 254.0566 -1.35 255.0518 C15H10[37]ClN2+ 1 255.0501 6.67 270.079 C15H13ClN3+ 1 270.0793 -0.75 271.0823 C14[13]CH13ClN3+ 1 271.0822 0.37 272.0761 C15H13[37]ClN3+ 1 272.0767 -2.21 273.0787 C14[13]CH13[37]ClN3+ 1 273.0794 -2.56 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 192.0676 660776 999 193.0705 65396 99 218.0831 4228 6 219.0664 3456 5 220.0854 3704 6 226.0287 26184 40 227.0366 32720 49 228.0399 7076 11 229.0338 8196 12 253.0518 4916 7 254.0563 2224 3 255.0518 3000 5 270.079 22568 34 271.0823 4188 6 272.0761 6072 9 273.0787 944 1 //