MassBank Record: PB000497

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3-Acetylindole; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PB000497
RECORD_TITLE: 3-Acetylindole; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 272
COMMENT: CONFIDENCE confident structure

CH$NAME: 3-Acetylindole
CH$NAME: 1-(1H-indol-3-yl)ethanone
CH$COMPOUND_CLASS: Natural Product; indole
CH$FORMULA: C10H9NO
CH$EXACT_MASS: 159.06841
CH$SMILES: CC(=O)C1=CNC2=CC=CC=C21
CH$IUPAC: InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3
CH$LINK: INCHIKEY VUIMBZIZZFSQEE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:12802
CH$LINK: COMPTOX DTXSID10220570

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00kf-9400000000-80ad5031f2ccd292f224
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  43.019 10000.000 999
  91.056 804.403 79
  117.060 212.031 20
  118.067 5024.383 501
  160.078 190.018 18
//