ACCESSION: MSBNK-UFZ-UF413304
RECORD_TITLE: Iminostilbene; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4133

CH$NAME: Iminostilbene
CH$NAME: 11H-Benzo[b][1]benzazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₁N
CH$EXACT_MASS: 193.0891
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 25.114 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 194.0968
MS$FOCUSED_ION: PRECURSOR_M/Z 194.0964
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-002f-0900000000-d01df6ff87c160d5168e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0489 C8H6N+ 1 116.0495 -4.77
  167.086 C13H11+ 1 167.0855 2.77
  179.0736 C13H9N+ 1 179.073 3.8
  194.0972 C14H12N+ 1 194.0964 3.8
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  116.0489 2747.7 42
  167.086 15405.3 240
  179.0736 34054.7 531
  194.0972 63981.2 999
//