ACCESSION: MSBNK-IPB_Halle-PB000525
RECORD_TITLE: Camalexin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0aou-5920000000-f4f7ca249e6cebc4f82b
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.988 827.746 81
  58.995 10000.000 999
  89.038 360.844 35
  91.053 197.489 18
  98.006 323.053 31
  116.050 2328.416 231
  117.056 1387.297 137
  130.063 1109.350 109
  142.053 4733.634 472
  143.060 2492.990 248
  148.019 371.815 36
  160.024 2434.475 242
  167.061 165.793 15
  168.069 1515.299 150
  169.076 308.424 29
  173.030 926.490 91
  174.037 1204.438 119
  200.037 741.192 73
  201.047 4096.062 408
//