MassBank Record: MSBNK-IPB_Halle-PB000496

3-Acetylindole; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+

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ACCESSION: MSBNK-IPB_Halle-PB000496
RECORD_TITLE: 3-Acetylindole; LC-ESI-QTOF; MS2; CE:20 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

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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

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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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

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PK$SPLASH: splash10-03xu-2900000000-7a88235c9e4eb171b575
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  43.019 5950.484 594
  118.067 9650.495 964
  160.078 10000.000 999
//