ACCESSION: MSBNK-Eawag-EA099207
RECORD_TITLE: Iminostilbene; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0006-0900000000-5f85f6aa865fda8e63a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.039 C7H5+ 1 89.0386 4.87
  90.0464 C7H6+ 1 90.0464 -0.13
  91.0543 C7H7+ 1 91.0542 0.37
  116.0496 C8H6N+ 1 116.0495 1.16
  117.0573 C8H7N+ 1 117.0573 0.17
  128.0491 C9H6N+ 1 128.0495 -2.93
  152.0621 C12H8+ 1 152.0621 0.32
  154.0656 C11H8N+ 1 154.0651 3.01
  165.0699 C13H9+ 1 165.0699 0.32
  167.0733 C12H9N+ 1 167.073 2.27
  176.0623 C14H8+ 1 176.0621 1.58
  177.0698 C14H9+ 1 177.0699 -0.43
  178.0657 C13H8N+ 1 178.0651 2.94
  179.0731 C13H9N+ 1 179.073 0.72
  191.0734 C14H9N+ 1 191.073 2.19
  192.0813 C14H10N+ 1 192.0808 2.52
  193.089 C14H11N+ 1 193.0886 2.12
  194.0968 C14H12N+ 1 194.0964 1.77
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  89.039 25456.7 5
  90.0464 35013.9 7
  91.0543 105780.1 22
  116.0496 76121.4 15
  117.0573 151054.8 31
  128.0491 25664.6 5
  152.0621 334324.9 69
  154.0656 27803.4 5
  165.0699 324290.1 67
  167.0733 469803.1 97
  176.0623 104705.6 21
  177.0698 115539.7 24
  178.0657 242726.8 50
  179.0731 2744026.4 571
  191.0734 80965.8 16
  192.0813 809738.2 168
  193.089 4796287.9 999
  194.0968 3769347.2 785
//