MassBank Record: PB005786



 Indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB005786
RECORD_TITLE: Indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:15 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 15 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014l-0900000000-a2251627ca78c6acb131 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 116.047 3913.914 390 117.055 2102.102 209 118.063 6196.196 618 119.067 530.530 52 120.070 10.010 0 132.038 10.010 0 134.058 100.100 9 144.042 10000.000 999 144.120 20.020 1 144.370 10.010 0 145.046 950.951 94 146.047 40.040 3 162.052 3383.383 337 163.055 310.310 30 164.063 10.010 0 //