ACCESSION: MSBNK-Athens_Univ-AU246102
RECORD_TITLE: Iminostilbene; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2461

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=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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.998 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: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0006-0900000000-3f1cc26c1b2c26ea013b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0954 C8H12N+ 1 122.0964 -8.63
  152.0639 C12H8+ 1 152.0621 12.03
  165.0722 C13H9+ 1 165.0699 13.92
  167.0713 C12H9N+ 1 167.073 -9.85
  167.0859 C13H11+ 1 167.0855 2.3
  177.0686 C14H9+ 1 177.0699 -7.48
  179.071 C13H9N+ 1 179.073 -10.87
  180.0964 C14H12+ 1 180.0934 16.65
  191.0711 C14H9N+ 1 191.073 -9.65
  192.0798 C14H10N+ 1 192.0808 -5.2
  193.0879 C14H11N+ 1 193.0886 -3.37
  194.0958 C14H12N+ 1 194.0964 -3.16
  195.099 C13[13]CH12N+ 1 195.1003 -6.76
  196.103 C12[13]C2H12N+ 1 196.1037 -3.72
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  122.0954 480 5
  152.0639 1148 12
  165.0722 620 6
  167.0713 764 8
  167.0859 984 10
  177.0686 580 6
  179.071 2880 31
  180.0964 1312 14
  191.0711 488 5
  192.0798 2276 24
  193.0879 10496 115
  194.0958 90956 999
  195.099 15856 174
  196.103 1004 11
//