ACCESSION: MSBNK-UFZ-WANA004525AF82PH
RECORD_TITLE: Iminostilbene; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0006-0900000000-ca7cd0791bf1893d269a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.61
  106.0652 C7H8N+ 1 106.0651 0.81
  107.073 C7H9N+ 1 107.073 0.23
  116.0496 C8H6N+ 1 116.0495 0.94
  117.0573 C8H7N+ 1 117.0573 -0.37
  120.0811 C8H10N+ 1 120.0808 2.3
  121.0886 C8H11N+ 1 121.0886 0.14
  152.0621 C12H8+ 1 152.0621 0.15
  165.07 C13H9+ 1 165.0699 0.75
  166.0773 C13H10+ 1 166.0777 -2.47
  167.073 C12H9N+ 1 167.073 0.31
  167.0856 C13H11+ 1 167.0855 0.47
  176.0622 C14H8+ 1 176.0621 0.64
  177.07 C14H9+ 1 177.0699 0.55
  178.0653 C13H8N+ 1 178.0651 1.16
  178.0778 C14H10+ 1 178.0777 0.55
  179.0731 C13H9N+ 1 179.073 0.64
  192.0812 C14H10N+ 1 192.0808 2.24
  193.0889 C14H11N+ 1 193.0886 1.53
  194.0965 C14H12N+ 1 194.0964 0.58
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  91.0543 94809.8 23
  106.0652 150366.2 36
  107.073 155459 38
  116.0496 95297.6 23
  117.0573 104957.2 25
  120.0811 15523.3 3
  121.0886 15480.2 3
  152.0621 216868.3 53
  165.07 172623.4 42
  166.0773 90714.8 22
  167.073 282748.8 69
  167.0856 154065.6 37
  176.0622 75773.9 18
  177.07 114538 28
  178.0653 174264.3 42
  178.0778 79795.5 19
  179.0731 2229885.2 545
  192.0812 426347.6 104
  193.0889 3743089.2 916
  194.0965 4080362.8 999
//