MassBank Record: PB000509



 3-Formylindole; LC-ESI-QTOF; MS2; CE:45 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000509
RECORD_TITLE: 3-Formylindole; LC-ESI-QTOF; MS2; CE:45 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: 274
COMMENT: CONFIDENCE: confident structure

CH$NAME: 3-Formylindole CH$NAME: 1H-indole-3-carbaldehyde CH$COMPOUND_CLASS: Natural Product; Indole CH$FORMULA: C9H7NO CH$EXACT_MASS: 145.05276 CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C=O CH$IUPAC: InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H CH$LINK: INCHIKEY OLNJUISKUQQNIM-UHFFFAOYSA-N CH$LINK: KEGG C08493 CH$LINK: PUBCHEM CID:10256
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00kf-9100000000-22b52274e9bec85c9488 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 39.024 44.634 3 41.039 50.234 4 51.024 85.476 7 63.023 137.434 12 64.031 41.876 3 65.040 3753.188 374 77.038 21.714 1 78.036 46.960 3 89.041 961.519 95 90.048 1968.360 195 91.056 10000.000 999 116.052 72.207 6 117.060 2657.338 264 118.069 397.739 38 //