ACCESSION: MSBNK-IPB_Halle-PB000524
RECORD_TITLE: Camalexin; LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.04.18, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 278
COMMENT: CONFIDENCE confident structure

CH$NAME: Camalexin
CH$NAME: 3-(1,3-thiazol-2-yl)-1H-indole
CH$COMPOUND_CLASS: Natural Product; Indole
CH$FORMULA: C₁₁H₈N₂S
CH$EXACT_MASS: 200.04082
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C3=NC=CS3
CH$IUPAC: InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H
CH$LINK: INCHIKEY IYODIJVWGPRBGQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:636970

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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0090000000-c7f68d9bc46c3e59af99
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  58.995 302.455 29
  142.053 216.709 20
  160.026 109.174 9
  168.070 125.340 11
  174.038 119.248 10
  201.047 10000.000 999
  202.052 370.396 36
//