MassBank Record: PB005787



 Indole-3-carboxylic 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: PB005787
RECORD_TITLE: Indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.02.19, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2301
COMMENT: CONFIDENCE: confident structure

CH$NAME: Indole-3-carboxylic acid CH$NAME: 1H-indole-3-carboxylic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C9H7NO2 CH$EXACT_MASS: 161.04768 CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)O CH$IUPAC: InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) CH$LINK: INCHIKEY KMAKOBLIOCQGJP-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:69867
AC$INSTRUMENT: micrOTOF-Q 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$SPLASH: splash10-014l-0900000000-391c26d59d3501f7004c PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 115.040 30.060 2 116.048 8226.453 821 116.154 10.020 0 116.959 10.020 0 117.055 6392.786 638 117.139 10.020 0 118.063 5260.521 525 118.117 10.020 0 118.463 10.020 0 119.068 470.942 46 122.979 10.020 0 132.022 10.020 0 132.042 50.100 4 133.051 10.020 0 134.056 90.180 8 135.066 10.020 0 136.063 10.020 0 141.870 10.020 0 143.067 10.020 0 144.042 10000.000 999 144.110 10.020 0 144.160 10.020 0 144.181 10.020 0 145.045 1112.225 110 145.085 10.020 0 146.017 10.020 0 162.052 1252.505 124 163.057 150.301 14 174.012 10.020 0 174.061 10.020 0 175.019 10.020 0 192.042 10.020 0 217.580 10.020 0 439.379 10.020 0 //