ACCESSION: MSBNK-Athens_Univ-AU204805
RECORD_TITLE: Iminostilbene; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 194.0955
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-00mo-0900000000-69ddb5d6b045cc0ea63d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0534 C9H7+ 1 115.0542 -7.23
  126.0444 C10H6+ 1 126.0464 -16.06
  128.0495 C9H6N+ 1 128.0495 -0.13
  129.0558 C9H7N+ 1 129.0573 -11.85
  139.0538 C11H7+ 1 139.0542 -2.8
  140.0495 C10H6N+ 1 140.0495 0.24
  150.0451 C12H6+ 1 150.0464 -8.37
  151.0528 C12H7+ 1 151.0542 -9.19
  152.0605 C12H8+ 1 152.0621 -9.92
  153.0568 C11H7N+ 1 153.0573 -3.02
  163.0532 C13H7+ 1 163.0542 -6.56
  164.0613 C13H8+ 1 164.0621 -4.65
  166.0648 C12H8N+ 1 166.0651 -2.2
  167.0721 C12H9N+ 1 167.073 -4.95
  168.0569 C12H8O+ 2 168.057 -0.39
  169.0637 C10H7N3+ 2 169.0634 1.42
  176.0608 C14H8+ 1 176.0621 -7
  177.0567 C13H7N+ 1 177.0573 -3.65
  179.0708 C13H9N+ 1 179.073 -12.23
  190.0641 C14H8N+ 1 190.0651 -5.16
  193.0872 C14H11N+ 1 193.0886 -7.24
  194.0928 C13[13]CH11N+ 1 194.0925 1.6
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  115.0534 436 41
  126.0444 804 76
  128.0495 960 90
  129.0558 348 32
  139.0538 2784 263
  140.0495 1232 116
  150.0451 1728 163
  151.0528 2116 200
  152.0605 6224 589
  153.0568 2344 222
  163.0532 1180 111
  164.0613 1628 154
  166.0648 3636 344
  167.0721 5828 552
  168.0569 392 37
  169.0637 2668 252
  176.0608 1124 106
  177.0567 2768 262
  179.0708 7092 672
  190.0641 2644 250
  193.0872 10540 999
  194.0928 2628 249
//