MassBank Record: PB005785



 Indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005785
RECORD_TITLE: Indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:10 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 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03xu-0900000000-3f9d7c7294f2ea5a6c2c PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 116.048 1041.041 103 117.055 1031.031 102 118.063 7687.688 767 118.180 10.010 0 119.067 700.701 69 120.069 10.010 0 134.060 70.070 6 135.060 10.010 0 144.043 8448.448 843 145.046 780.781 77 146.049 30.030 2 161.045 20.020 1 161.951 10.010 0 161.971 10.010 0 162.053 10000.000 999 162.179 10.010 0 162.321 10.010 0 162.381 10.010 0 163.057 770.771 76 164.058 20.020 1 254.037 10.010 0 //