ACCESSION: MSBNK-IPB_Halle-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$LINK: PUBCHEM CID:3712
CH$LINK: COMPTOX DTXSID7031458

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
//