ACCESSION: UF025613
RECORD_TITLE: Iminostilbene; APCI-ITFT; MS2; CE: 150; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.28
AUTHORS: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: http://massbank.normandata.eu/MassBank/license.html
COPYRIGHT: Copyright (C) 2012
COMMENT: CONFIDENCE standard compound
COMMENT: WANA Internal ID 256
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$LINK: PUBCHEM CID:9212
CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8857
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 2.2 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 180.08104
MS$FOCUSED_ION: PRECURSOR_M/Z 194.09643
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  89.0386 3068 70
  90.0464 2455.8 56
  115.0542 1373.1 31
  117.0573 1872.8 43
  139.0543 3512 81
  151.0543 2997.3 69
  152.0621 13086.2 301
  153.0574 2459.1 56
  164.0621 1303.4 30
  165.0699 21241.4 490
  166.0653 6198.5 142
  167.073 13534.5 312
  169.0648 4364.8 100
  177.0573 3058.9 70
  178.0651 26009.8 600
  179.0604 4840.7 111
  179.0729 12018.8 277
  190.0651 2551.6 58
  191.0728 29039.7 669
  192.0807 43305.3 999
  193.0885 13703.9 316
