MassBank Record: AU156309

Home Search Record Index Data Privacy Imprint


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

ACCESSION: AU156309
RECORD_TITLE: Norclozapine; LC-ESI-QTOF; MS2; HILIC; CE: 30 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 30 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$SPLASH: splash10-00di-0192000000-c331151a702f61ff8cab PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 192.0681 C13H8N2+ 2 192.0682 -0.72 193.071 C12[13]CH8N2+ 1 193.0721 -5.68 226.0288 C13H7ClN2+ 2 226.0292 -1.94 227.0371 C13H8ClN2+ 2 227.0371 0.39 228.0399 C12[13]CH8ClN2+ 1 228.041 -4.45 229.0342 C13H8[37]ClN2+ 1 229.0347 -2.06 244.0636 C13H11ClN3+ 1 244.0636 0.04 245.0661 C12[13]CH11ClN3+ 1 245.0675 -5.72 246.0605 C13H11[37]ClN3+ 1 246.0612 -2.87 253.0528 C15H10ClN2+ 2 253.0527 0.57 255.0499 C14H10ClN3+ 1 255.0558 -23.05 256.0596 C13[13]CH10ClN3+ 1 256.0597 -0.24 270.0795 C15H13ClN3+ 1 270.0793 1 271.0823 C14[13]CH13ClN3+ 1 271.0832 -2.97 272.0767 C15H13[37]ClN3+ 1 272.0768 -0.7 273.08 C13[13]CH13ClN4+ 1 273.0862 -22.84 296.0951 C17H15ClN3+ 1 296.0949 0.79 297.098 C16[13]CH15ClN3+ 1 297.0988 -2.85 298.0921 C17H15[37]ClN3+ 1 298.0925 -1.35 311.1053 C17H16ClN4+ 1 311.1058 -1.49 313.1219 C17H18ClN4+ 1 313.1215 1.55 314.1247 C16[13]CH18ClN4+ 1 314.1254 -2.24 315.119 C17H18[37]ClN4+ 1 315.119 -0.23 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 192.0681 197244 244 193.071 22012 27 226.0288 5276 6 227.0371 301136 373 228.0399 32260 40 229.0342 64768 80 244.0636 92464 114 245.0661 13968 17 246.0605 26200 32 253.0528 78504 97 255.0499 22700 28 256.0596 4252 5 270.0795 805668 999 271.0823 103364 128 272.0767 189056 234 273.08 15336 19 296.0951 115920 143 297.098 18108 22 298.0921 29400 36 311.1053 5548 6 313.1219 415116 514 314.1247 65092 80 315.119 109716 136 //