ACCESSION: MSBNK-Eawag-EA099211
RECORD_TITLE: Iminostilbene; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 992

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: c1cc2Nc3ccccc3\C=C/c2cc1
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 194.0971
MS$FOCUSED_ION: PRECURSOR_M/Z 194.0964
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0006-0900000000-5ae02506245054b61bd9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0495 C8H6N+ 1 116.0495 0.38
  152.062 C12H8+ 1 152.0621 -0.21
  165.0699 C13H9+ 1 165.0699 0.14
  166.0775 C13H10+ 1 166.0777 -0.97
  167.0732 C12H9N+ 1 167.073 1.67
  167.0857 C13H11+ 1 167.0855 0.8
  177.07 C14H9+ 1 177.0699 0.75
  178.0655 C13H8N+ 1 178.0651 1.93
  178.078 C14H10+ 1 178.0777 1.79
  179.0731 C13H9N+ 1 179.073 0.67
  192.0813 C14H10N+ 1 192.0808 2.47
  193.0891 C14H11N+ 1 193.0886 2.43
  194.0967 C14H12N+ 1 194.0964 1.57
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  116.0495 16521.5 1
  152.062 19607.7 2
  165.0699 14748.7 1
  166.0775 15258.1 1
  167.0732 39436.2 4
  167.0857 97676 10
  177.07 71446.4 7
  178.0655 16019 1
  178.078 22579.6 2
  179.0731 328789.3 34
  192.0813 58462.1 6
  193.0891 833105 86
  194.0967 9577539 999
//