MassBank Record: PB000525



 Camalexin; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //