MassBank Record: AU156308

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Norclozapine; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU156308
RECORD_TITLE: Norclozapine; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1563

CH$NAME: Norclozapine CH$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$LINK: INCHIKEY HESZUPIXRNZIOI-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2718 CH$LINK: PUBCHEM CID:2820
AC$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 20 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.482 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 411.2214 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: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-03di-0019000000-d5b80c0617c451cf243a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 227.0371 C13H8ClN2+ 2 227.0371 0.13 244.0637 C13H11ClN3+ 1 244.0636 0.32 246.0603 C13H11[37]ClN3+ 1 246.0612 -3.75 253.0528 C15H10ClN2+ 2 253.0527 0.47 270.0798 C15H13ClN3+ 1 270.0793 2.05 271.0825 C14[13]CH13ClN3+ 1 271.0832 -2.55 272.0767 C15H13[37]ClN3+ 1 272.0768 -0.61 296.095 C17H15ClN3+ 1 296.0949 0.43 313.1222 C17H18ClN4+ 1 313.1215 2.49 314.1252 C16[13]CH18ClN4+ 1 314.1254 -0.64 315.1195 C17H18[37]ClN4+ 1 315.119 1.41 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 227.0371 23900 10 244.0637 42444 18 246.0603 12580 5 253.0528 44512 19 270.0798 204592 90 271.0825 27096 12 272.0767 49248 21 296.095 27868 12 313.1222 2250452 999 314.1252 320548 142 315.1195 526320 233 //