MassBank Record: PB000516



 Indole-3-carbinol; LC-ESI-QTOF; MS2; CE:30 eV; [M+H-H2O]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000516
RECORD_TITLE: Indole-3-carbinol; LC-ESI-QTOF; MS2; CE:30 eV; [M+H-H2O]+
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: 276
COMMENT: CONFIDENCE: confident structure

CH$NAME: Indole-3-carbinol CH$NAME: H-indol-3-ylmethanol CH$COMPOUND_CLASS: Natural Product; Indole CH$FORMULA: C9H9NO CH$EXACT_MASS: 147.06841 CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CO CH$IUPAC: InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 CH$LINK: INCHIKEY IVYPNXXAYMYVSP-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:3712
AC$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 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-H2O]+
PK$SPLASH: splash10-0fai-3900000000-456eeacfdc17f124472f PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 51.027 98.058 8 77.038 5819.348 580 95.050 925.891 91 101.040 43.372 3 102.045 303.602 29 103.056 6656.609 664 104.046 56.572 4 105.047 292.287 28 128.048 978.691 96 129.047 73.543 6 130.063 10000.000 999 //