ACCESSION: MSBNK-IPB_Halle-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$LINK: PUBCHEM CID:3712
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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
//