ACCESSION: MSBNK-Eawag-EA099206
RECORD_TITLE: Iminostilbene; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-0006-0900000000-d2cfea71466568749344
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 0.26
  116.0497 C8H6N+ 1 116.0495 2.28
  117.0572 C8H7N+ 1 117.0573 -0.52
  152.0623 C12H8+ 1 152.0621 1.76
  165.0702 C13H9+ 1 165.0699 2.2
  167.0734 C12H9N+ 1 167.073 2.51
  167.0857 C13H11+ 1 167.0855 1.04
  176.0624 C14H8+ 1 176.0621 1.86
  177.0703 C14H9+ 1 177.0699 2.28
  178.0777 C14H10+ 1 178.0777 0.21
  179.0732 C13H9N+ 1 179.073 1.5
  191.0721 C14H9N+ 1 191.073 -4.5
  192.0815 C14H10N+ 1 192.0808 3.98
  193.0892 C14H11N+ 1 193.0886 3.05
  194.0969 C14H12N+ 1 194.0964 2.49
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  91.0542 36907.6 4
  116.0497 63488.5 7
  117.0572 34469.1 4
  152.0623 93409.6 11
  165.0702 133015 15
  167.0734 173550.4 20
  167.0857 212206.4 25
  176.0624 42310.4 5
  177.0703 133754.4 15
  178.0777 58386.5 6
  179.0732 1562429.9 185
  191.0721 25529.2 3
  192.0815 301257.5 35
  193.0892 3063443.2 363
  194.0969 8424026.9 999
//