ACCESSION: MSBNK-UFZ-WANA0045213166PH
RECORD_TITLE: Iminostilbene; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Iminostilbene
CH$NAME: 11H-benzo[b][1]benzazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₁N
CH$EXACT_MASS: 193.089149352
CH$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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.191 min

MS$FOCUSED_ION: BASE_PEAK 180.0815
MS$FOCUSED_ION: PRECURSOR_M/Z 194.0964
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18754966
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 3.11.2

PK$SPLASH: splash10-0006-0900000000-c001ec8f1c5a94c2a9f5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.23
  106.0653 C7H8N+ 1 106.0651 1.31
  107.073 C7H9N+ 1 107.073 0.87
  116.0496 C8H6N+ 1 116.0495 0.88
  120.0808 C8H10N+ 1 120.0808 0.46
  121.0887 C8H11N+ 1 121.0886 1.02
  122.0965 C8H12N+ 1 122.0964 0.57
  152.0623 C12H8+ 1 152.0621 1.86
  165.0702 C13H9+ 1 165.0699 1.95
  167.073 C12H9N+ 1 167.073 0.13
  167.0856 C13H11+ 1 167.0855 0.57
  176.0621 C14H8+ 1 176.0621 0.12
  177.0701 C14H9+ 1 177.0699 1.32
  178.0654 C13H8N+ 1 178.0651 1.5
  178.0779 C14H10+ 1 178.0777 1.32
  179.0732 C13H9N+ 1 179.073 1.33
  192.0813 C14H10N+ 1 192.0808 2.96
  193.0891 C14H11N+ 1 193.0886 2.4
  194.0965 C14H12N+ 1 194.0964 0.19
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  91.0542 15993.8 2
  106.0653 20803.7 3
  107.073 192046.7 30
  116.0496 30899.1 4
  120.0808 11393.4 1
  121.0887 58797.5 9
  122.0965 34961.1 5
  152.0623 20065.4 3
  165.0702 22978.5 3
  167.073 37241.3 5
  167.0856 72702.8 11
  176.0621 9538 1
  177.0701 72199.7 11
  178.0654 15602.2 2
  178.0779 25958 4
  179.0732 508735.3 79
  192.0813 36634.9 5
  193.0891 912224.8 142
  194.0965 6378833.5 999
//