ACCESSION: MSBNK-Athens_Univ-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
//