MassBank Record: AU204803

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Iminostilbene; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU204803
RECORD_TITLE: Iminostilbene; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.03
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 2048

CH$NAME: Iminostilbene CH$NAME: 11H-benzo[b][1]benzazepine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H11N CH$EXACT_MASS: 193.0891494 CH$SMILES: N1C2=C(C=CC=C2)C=CC2=C1C=CC=C2 CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H CH$LINK: CAS 256-96-2 CH$LINK: CHEBI 47802 CH$LINK: PUBCHEM CID:9212 CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8857 CH$LINK: COMPTOX DTXSID90871625
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.0 min AC$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 194.0953 MS$FOCUSED_ION: PRECURSOR_M/Z 194.0964 MS$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: splash10-0006-0900000000-30a3e1e6d3548972f26f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0573 C8H7N+ 1 117.0573 -0.23 128.0491 C9H6N+ 1 128.0495 -2.7 135.0426 C6H5N3O+ 1 135.0427 -0.7 151.0528 C12H7+ 1 151.0542 -9.75 152.0613 C12H8+ 1 152.0621 -4.83 165.0681 C13H9+ 1 165.0699 -10.92 167.0714 C12H9N+ 1 167.073 -9.49 169.0653 C12H9O+ 2 169.0648 3.13 176.0611 C14H8+ 1 176.0621 -5.34 177.0696 C14H9+ 1 177.0699 -1.58 178.0651 C13H8N+ 1 178.0651 0.11 179.0711 C13H9N+ 1 179.073 -10.26 190.0658 C14H8N+ 1 190.0651 3.33 191.0721 C14H9N+ 1 191.073 -4.35 194.0957 C14H12N+ 1 194.0964 -3.61 195.0991 C13[13]CH12N+ 1 195.0997 -3.08 196.1008 C12[13]C2H12N+ 1 196.1029 -10.71 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 117.0573 304 6 128.0491 304 6 135.0426 324 6 151.0528 340 6 152.0613 1912 38 165.0681 2756 55 167.0714 3688 74 169.0653 544 10 176.0611 684 13 177.0696 1052 21 178.0651 1616 32 179.0711 14840 298 190.0658 344 6 191.0721 1480 29 194.0957 49660 999 195.0991 7856 158 196.1008 328 6 //