ACCESSION: MSBNK-UFZ-WANA0045237762PH
RECORD_TITLE: Iminostilbene; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0006-0900000000-49b4eb0d41144bdeaf82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 0.1
  106.0652 C7H8N+ 1 106.0651 0.74
  107.073 C7H9N+ 1 107.073 0.51
  116.0496 C8H6N+ 1 116.0495 0.94
  117.0573 C8H7N+ 1 117.0573 -0.17
  120.0809 C8H10N+ 1 120.0808 0.71
  121.0886 C8H11N+ 1 121.0886 0.39
  122.0965 C8H12N+ 1 122.0964 0.95
  152.062 C12H8+ 1 152.0621 -0.35
  165.07 C13H9+ 1 165.0699 0.93
  166.0777 C13H10+ 1 166.0777 -0.08
  167.073 C12H9N+ 1 167.073 0.31
  167.0856 C13H11+ 1 167.0855 0.57
  176.0621 C14H8+ 1 176.0621 0.47
  177.0701 C14H9+ 1 177.0699 1.07
  178.0653 C13H8N+ 1 178.0651 0.99
  178.0779 C14H10+ 1 178.0777 1.23
  179.0731 C13H9N+ 1 179.073 0.82
  192.0813 C14H10N+ 1 192.0808 2.8
  193.089 C14H11N+ 1 193.0886 1.92
  194.0965 C14H12N+ 1 194.0964 0.19
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  91.0542 46589.4 9
  106.0652 42144.2 8
  107.073 157504.3 30
  116.0496 52872.1 10
  117.0573 35950.5 7
  120.0809 11232.5 2
  121.0886 32908.5 6
  122.0965 12406.7 2
  152.062 78360.8 15
  165.07 81302.6 15
  166.0777 37693.1 7
  167.073 122871.9 24
  167.0856 123328.3 24
  176.0621 26282.1 5
  177.0701 92617.8 18
  178.0653 43438 8
  178.0779 47140.5 9
  179.0731 1196237.1 234
  192.0813 118483.1 23
  193.089 2068979.1 405
  194.0965 5098199.5 999
//