ACCESSION: MSBNK-IPB_Halle-PB000499
RECORD_TITLE: 3-Acetylindole; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9000000000-991d9cd176478f62e26a
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  43.019 10000.000 999
  51.022 12.304 0
  63.025 29.491 1
  65.041 517.753 50
  77.039 20.898 1
  89.039 282.997 27
  90.048 361.314 35
  91.056 2582.712 257
  115.055 34.374 2
  116.050 18.554 0
  117.060 581.813 57
  118.069 286.317 27
//