ACCESSION: MSBNK-Eawag-EA099213
RECORD_TITLE: Iminostilbene; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0006-0900000000-a7c9fcade7025f3df510
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0387 C7H5+ 1 89.0386 1.16
  90.0465 C7H6+ 1 90.0464 0.76
  91.0543 C7H7+ 1 91.0542 0.92
  116.0496 C8H6N+ 1 116.0495 0.9
  117.0574 C8H7N+ 1 117.0573 0.85
  128.0496 C9H6N+ 1 128.0495 0.58
  152.0622 C12H8+ 1 152.0621 0.65
  154.0656 C11H8N+ 1 154.0651 2.95
  165.07 C13H9+ 1 165.0699 0.81
  166.0652 C12H8N+ 1 166.0651 0.27
  166.0778 C13H10+ 1 166.0777 0.77
  167.073 C12H9N+ 1 167.073 0.53
  167.0857 C13H11+ 1 167.0855 0.92
  168.0808 C12H10N+ 1 168.0808 0.14
  176.0623 C14H8+ 1 176.0621 1.3
  177.07 C14H9+ 1 177.0699 0.7
  178.0653 C13H8N+ 1 178.0651 0.75
  178.0777 C14H10+ 1 178.0777 0.16
  179.0732 C13H9N+ 1 179.073 1.28
  191.0731 C14H9N+ 1 191.073 0.62
  192.081 C14H10N+ 1 192.0808 1.01
  193.0889 C14H11N+ 1 193.0886 1.29
  194.0966 C14H12N+ 1 194.0964 1
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  89.0387 21778.3 5
  90.0465 25495.3 6
  91.0543 74185.8 19
  116.0496 76083.3 20
  117.0574 128133.2 34
  128.0496 23051.1 6
  152.0622 231564.2 62
  154.0656 9196.7 2
  165.07 255905.2 68
  166.0652 47812.9 12
  166.0778 79656 21
  167.073 378338.7 101
  167.0857 93209 25
  168.0808 18689 5
  176.0623 75076.5 20
  177.07 90653.4 24
  178.0653 190891.8 51
  178.0777 81014.8 21
  179.0732 2164828.7 582
  191.0731 59357.8 15
  192.081 691105.2 185
  193.0889 3713669 999
  194.0966 3075279.4 827
//