MassBank Record: AU204805

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Iminostilbene; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU204805
RECORD_TITLE: Iminostilbene; LC-ESI-QTOF; MS2; CE: 50 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 50 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 194.0955 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: splash10-00mo-0900000000-69ddb5d6b045cc0ea63d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0534 C9H7+ 1 115.0542 -7.23 126.0444 C10H6+ 1 126.0464 -16.06 128.0495 C9H6N+ 1 128.0495 -0.13 129.0558 C9H7N+ 1 129.0573 -11.85 139.0538 C11H7+ 1 139.0542 -2.8 140.0495 C10H6N+ 1 140.0495 0.24 150.0451 C12H6+ 1 150.0464 -8.37 151.0528 C12H7+ 1 151.0542 -9.19 152.0605 C12H8+ 1 152.0621 -9.92 153.0568 C11H7N+ 1 153.0573 -3.02 163.0532 C13H7+ 1 163.0542 -6.56 164.0613 C13H8+ 1 164.0621 -4.65 166.0648 C12H8N+ 1 166.0651 -2.2 167.0721 C12H9N+ 1 167.073 -4.95 168.0569 C12H8O+ 2 168.057 -0.39 169.0637 C10H7N3+ 2 169.0634 1.42 176.0608 C14H8+ 1 176.0621 -7 177.0567 C13H7N+ 1 177.0573 -3.65 179.0708 C13H9N+ 1 179.073 -12.23 190.0641 C14H8N+ 1 190.0651 -5.16 193.0872 C14H11N+ 1 193.0886 -7.24 194.0928 C13[13]CH11N+ 1 194.0925 1.6 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 115.0534 436 41 126.0444 804 76 128.0495 960 90 129.0558 348 32 139.0538 2784 263 140.0495 1232 116 150.0451 1728 163 151.0528 2116 200 152.0605 6224 589 153.0568 2344 222 163.0532 1180 111 164.0613 1628 154 166.0648 3636 344 167.0721 5828 552 168.0569 392 37 169.0637 2668 252 176.0608 1124 106 177.0567 2768 262 179.0708 7092 672 190.0641 2644 250 193.0872 10540 999 194.0928 2628 249 //