MassBank Record: PB000517



 Indole-3-carbinol; LC-ESI-QTOF; MS2; CE:40 eV; [M+H-H2O]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000517
RECORD_TITLE: Indole-3-carbinol; LC-ESI-QTOF; MS2; CE:40 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 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-H2O]+
PK$SPLASH: splash10-004i-9200000000-43d8007af2a1b33116f9 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 50.017 42.486 3 51.024 1397.785 138 53.040 52.404 4 63.023 26.251 1 75.023 90.078 8 77.038 10000.000 999 78.036 43.075 3 91.050 23.403 1 95.050 1298.803 128 101.041 75.840 6 102.048 457.527 44 103.056 1945.554 193 104.050 31.292 2 105.045 437.855 42 119.049 21.145 1 128.050 255.178 24 129.047 67.362 5 130.063 849.328 83 //