MassBank Record: AU204804

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Iminostilbene; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU204804
RECORD_TITLE: Iminostilbene; LC-ESI-QTOF; MS2; CE: 40 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 40 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 194.0954 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-0900000000-725ef1122fe646b04a53 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0561 C8H7N+ 1 117.0573 -10.49 126.0457 C10H6+ 1 126.0464 -5.91 128.062 C10H8+ 1 128.0621 -0.45 139.0538 C11H7+ 1 139.0542 -3.22 150.0446 C12H6+ 1 150.0464 -11.69 151.0531 C12H7+ 1 151.0542 -7.44 152.0607 C12H8+ 1 152.0621 -8.9 153.0583 C11H7N+ 1 153.0573 6.66 163.0526 C13H7+ 1 163.0542 -10.03 164.0616 C13H8+ 1 164.0621 -2.53 165.0683 C13H9+ 1 165.0699 -9.71 166.0667 C12H8N+ 1 166.0651 9.27 167.0712 C12H9N+ 1 167.073 -10.44 169.063 C10H7N3+ 2 169.0634 -2.79 176.0622 C14H8+ 1 176.0621 0.75 177.0558 C13H7N+ 1 177.0573 -8.51 177.0695 C14H9+ 1 177.0699 -1.9 179.0715 C13H9N+ 1 179.073 -7.89 190.0638 C14H8N+ 1 190.0651 -7.18 191.0719 C14H9N+ 1 191.073 -5.67 194.0939 C14H12N+ 1 194.0964 -12.89 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 117.0561 492 35 126.0457 380 27 128.062 364 25 139.0538 1064 75 150.0446 620 44 151.0531 948 67 152.0607 3540 252 153.0583 1052 75 163.0526 400 28 164.0616 436 31 165.0683 6452 460 166.0667 1872 133 167.0712 5488 391 169.063 1672 119 176.0622 1124 80 177.0558 1440 102 177.0695 604 43 179.0715 13992 999 190.0638 912 65 191.0719 5696 406 194.0939 10760 768 //