ACCESSION: MSBNK-IPB_Halle-PB000511
RECORD_TITLE: Indoleacetic acid; 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: 275
COMMENT: CONFIDENCE confident structure

CH$NAME: Indoleacetic acid
CH$NAME: 2-(1H-indol-3-yl)acetic acid
CH$COMPOUND_CLASS: Natural Product; Indole
CH$FORMULA: C₁₀H₉NO₂
CH$EXACT_MASS: 175.06333
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
CH$IUPAC: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
CH$LINK: INCHIKEY SEOVTRFCIGRIMH-UHFFFAOYSA-N
CH$LINK: KEGG C00954
CH$LINK: PUBCHEM CID:802
CH$LINK: COMPTOX DTXSID5020738

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

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0900000000-fbf9b9f81195fcec794d
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  98.984 52.668 4
  116.047 33.957 2
  117.056 48.164 3
  130.063 2193.001 218
  133.050 235.620 22
  141.091 34.650 2
  144.042 1862.786 185
  146.062 82.814 7
  148.073 3057.173 304
  149.022 242.550 23
  158.062 90.783 8
  161.045 69.300 5
  162.057 38.462 2
  165.995 29.799 1
  176.070 10000.000 999
  177.080 133.056 12
//