MassBank Record: SM878003



 Iminostilbene; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM878003
RECORD_TITLE: Iminostilbene; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8780

CH$NAME: Iminostilbene CH$NAME: 11H-benzo[b][1]benzazepine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H11N CH$EXACT_MASS: 193.08915 CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.298 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 194.0965 MS$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 2.3.1
PK$SPLASH: splash10-0006-0900000000-9081215cb062dce7303d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 107.073 C7H9N+ 1 107.073 0.22 116.0494 C8H6N+ 1 116.0495 -1.02 121.0884 C8H11N+ 1 121.0886 -1.26 122.0964 C8H12N+ 1 122.0964 -0.3 134.06 C8H8NO+ 1 134.06 -0.27 165.07 C13H9+ 1 165.0699 0.47 167.0855 C13H11+ 1 167.0855 -0.14 177.0697 C14H9+ 1 177.0699 -0.97 179.073 C13H9N+ 1 179.073 0.38 192.0806 C14H10N+ 1 192.0808 -0.68 193.0888 C14H11N+ 1 193.0886 1.24 194.0965 C14H12N+ 1 194.0964 0.39 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 107.073 2185567.2 4 116.0494 548494.4 1 121.0884 1206659.6 2 122.0964 597349.2 1 134.06 8336349.5 15 165.07 699781.5 1 167.0855 1556199.2 2 177.0697 1012432.6 1 179.073 5563716 10 192.0806 676425.4 1 193.0888 11850956 22 194.0965 530985216 999 //