ACCESSION: MSBNK-Athens_Univ-AU204803
RECORD_TITLE: Iminostilbene; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 194.0953
MS$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$SPLASH: splash10-0006-0900000000-30a3e1e6d3548972f26f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0573 C8H7N+ 1 117.0573 -0.23
  128.0491 C9H6N+ 1 128.0495 -2.7
  135.0426 C6H5N3O+ 1 135.0427 -0.7
  151.0528 C12H7+ 1 151.0542 -9.75
  152.0613 C12H8+ 1 152.0621 -4.83
  165.0681 C13H9+ 1 165.0699 -10.92
  167.0714 C12H9N+ 1 167.073 -9.49
  169.0653 C12H9O+ 2 169.0648 3.13
  176.0611 C14H8+ 1 176.0621 -5.34
  177.0696 C14H9+ 1 177.0699 -1.58
  178.0651 C13H8N+ 1 178.0651 0.11
  179.0711 C13H9N+ 1 179.073 -10.26
  190.0658 C14H8N+ 1 190.0651 3.33
  191.0721 C14H9N+ 1 191.073 -4.35
  194.0957 C14H12N+ 1 194.0964 -3.61
  195.0991 C13[13]CH12N+ 1 195.0997 -3.08
  196.1008 C12[13]C2H12N+ 1 196.1029 -10.71
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  117.0573 304 6
  128.0491 304 6
  135.0426 324 6
  151.0528 340 6
  152.0613 1912 38
  165.0681 2756 55
  167.0714 3688 74
  169.0653 544 10
  176.0611 684 13
  177.0696 1052 21
  178.0651 1616 32
  179.0711 14840 298
  190.0658 344 6
  191.0721 1480 29
  194.0957 49660 999
  195.0991 7856 158
  196.1008 328 6
//