MassBank Record: PB000511



 Indoleacetic acid; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //