MassBank Record: MSBNK-IPB_Halle-PB000515

Indole-3-carbinol; LC-ESI-QTOF; MS2; CE:20 eV; [M+H-H2O]+

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ACCESSION: MSBNK-IPB_Halle-PB000515
RECORD_TITLE: Indole-3-carbinol; LC-ESI-QTOF; MS2; CE:20 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

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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

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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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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MS$FOCUSED_ION: PRECURSOR_TYPE [M+H-H2O]+

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PK$SPLASH: splash10-001i-0900000000-3d625989dc1eb3b60365
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  77.037 36.248 2
  103.056 264.095 25
  128.048 56.962 4
  130.063 10000.000 999
//