MassBank Record: UF413302



 Iminostilbene; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF413302
RECORD_TITLE: Iminostilbene; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4133

CH$NAME: Iminostilbene CH$NAME: 11H-Benzo[b][1]benzazepine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H11N CH$EXACT_MASS: 193.0891 CH$SMILES: N1C2=CC=CC=C2C=CC2=CC=CC=C12 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 25.114 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 194.0968 MS$FOCUSED_ION: PRECURSOR_M/Z 194.0964 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0z00000000-9eece5def3b1f59bce0c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.05 C8H6N+ 1 116.0495 4.57 179.0738 C13H9N+ 1 179.073 4.82 194.0973 C14H12N+ 1 194.0964 4.43 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 116.05 46984.5 11 179.0738 1185301.8 293 194.0973 4028529.8 999 //