MassBank Record: AU156310

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Norclozapine; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU156310
RECORD_TITLE: Norclozapine; LC-ESI-QTOF; MS2; HILIC; CE: 40 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 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, 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 411.221 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$SPLASH: splash10-0006-0980000000-5755ca9c5be9356cf148 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 123.9948 C6H3ClN+ 1 123.9949 -0.75 164.0492 C12H6N+ 1 164.0495 -1.76 191.0604 C13H7N2+ 2 191.0604 -0.06 192.0686 C13H8N2+ 2 192.0682 2.33 193.0717 C13H9N2+ 1 193.076 -22.59 194.0769 C12[13]CH9N2+ 1 194.0799 -15.81 200.0259 C12H7ClN+ 2 200.0262 -1.04 209.0709 C10H12ClN3+ 1 209.0714 -2.55 218.0838 C15H10N2+ 2 218.0838 -0.29 219.0666 C13H7N4+ 2 219.0665 0.42 220.089 C13H15ClN+ 2 220.0888 1.02 226.0296 C13H7ClN2+ 2 226.0292 1.75 227.0374 C13H8ClN2+ 2 227.0371 1.67 229.0345 C13H8[37]ClN2+ 1 229.0347 -0.75 234.102 C15H12N3+ 2 234.1026 -2.62 235.1101 C15H13N3+ 2 235.1104 -1.34 244.0636 C13H11ClN3+ 1 244.0636 0.1 246.0609 C13H11[37]ClN3+ 1 246.0612 -1.33 253.0521 C15H10ClN2+ 2 253.0527 -2.31 254.0558 C16H6N4+ 2 254.0587 -11.3 255.0533 C15H10[37]ClN2+ 1 255.0503 11.62 270.08 C15H13ClN3+ 1 270.0793 2.88 271.0826 C14[13]CH13ClN3+ 1 271.0832 -2.1 272.077 C15H13[37]ClN3+ 1 272.0768 0.63 273.0804 C13[13]CH13ClN4+ 1 273.0862 -21.33 296.0959 C17H15ClN3+ 1 296.0949 3.33 297.0985 C16[13]CH15ClN3+ 1 297.0988 -0.94 298.0929 C17H15[37]ClN3+ 1 298.0925 1.48 313.1217 C17H18ClN4+ 1 313.1215 0.83 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 123.9948 3744 5 164.0492 6116 8 191.0604 13828 18 192.0686 742280 999 193.0717 83052 111 194.0769 3956 5 200.0259 7928 10 209.0709 7232 9 218.0838 5348 7 219.0666 3948 5 220.089 4812 6 226.0296 19392 26 227.0374 217016 292 229.0345 49632 66 234.102 5372 7 235.1101 5028 6 244.0636 15892 21 246.0609 5384 7 253.0521 16404 22 254.0558 5612 7 255.0533 8048 10 270.08 236244 317 271.0826 33228 44 272.077 64132 86 273.0804 5352 7 296.0959 38768 52 297.0985 7412 9 298.0929 12752 17 313.1217 9908 13 //