MassBank Record: AU156303



 Norclozapine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU156303
RECORD_TITLE: Norclozapine; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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$FOCUSED_ION: BASE_PEAK 313.1212 MS$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$SPLASH: splash10-00di-0193000000-32cbea9ade3116ad74fd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 192.0677 C13H8N2+ 2 192.0682 -2.67 193.0704 C12[13]CH8N2+ 1 193.0713 -4.66 227.0366 C13H8ClN2+ 1 227.0371 -2.2 228.0399 C12[13]CH8ClN2+ 1 228.0401 -0.88 229.0338 C13H8[37]ClN2+ 1 229.0344 -2.62 230.0367 C12[13]CH8[37]ClN2+ 1 230.0372 -2.17 244.0629 C13H11ClN3+ 1 244.0636 -2.74 245.0659 C12[13]CH11ClN3+ 1 245.0665 -2.45 246.0602 C13H11[37]ClN3+ 1 246.0609 -2.84 253.0522 C15H10ClN2+ 2 253.0527 -1.91 254.0550 C14[13]CH10ClN2+ 1 254.0558 -3.15 255.0494 C15H10[37]ClN2+ 1 255.0501 -2.74 270.079 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 -2.56 296.0948 C17H15ClN3+ 1 296.0949 -0.39 311.107 C17H16ClN4+ 1 311.1058 3.92 313.1215 C17H18ClN4+ 1 313.1215 0 314.1244 C16[13]CH18ClN4+ 1 314.1244 0 315.1188 C17H18[37]ClN4+ 1 315.119 -0.63 316.1214 C16[13]CH18[37]ClN4+ 1 316.1216 -0.61 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 192.0677 53004 285 193.0704 5840 31 227.0366 81436 438 228.0399 10568 57 229.0338 21864 117 230.0367 1588 9 244.0629 27744 149 245.0659 3804 20 246.0602 7116 38 253.0522 21828 117 254.0550 3508 19 255.0494 7384 40 270.079 185936 999 271.0823 30120 162 272.0761 49524 266 273.0787 4736 25 296.0948 31804 171 311.107 1728 9 313.1215 112764 606 314.1244 18272 98 315.1188 30308 163 316.1214 3576 19 //

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