MassBank Record: PB000616



 1H-indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000616
RECORD_TITLE: 1H-indole-3-carboxylic acid; LC-ESI-QTOF; MS2; CE:25 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: 302
COMMENT: CONFIDENCE: confident structure

CH$NAME: 1H-indole-3-carboxylic acid CH$COMPOUND_CLASS: Natural Product; Indole 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$INSTRUMENT: API QSTAR Pulsar i AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014l-1900000000-1995f9dbe32f987d490a PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 89.043 498.243 48 91.058 4018.300 400 116.051 7117.669 710 117.060 999.275 98 118.068 10000.000 999 144.046 5931.484 592 162.060 877.085 86 //