MassBank Record: PB000526



 Camalexin; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB000526
RECORD_TITLE: Camalexin; LC-ESI-QTOF; MS2; CE:55 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 55 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0aor-9800000000-a16dc6829b96b2ef1e8c PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 57.987 3176.101 316 58.995 10000.000 999 59.999 77.568 6 63.025 176.101 16 65.041 134.172 12 77.038 643.606 63 88.029 201.258 19 89.038 4266.248 425 90.045 1886.793 187 91.054 322.851 31 98.009 174.004 16 102.044 335.430 32 103.055 899.371 88 114.039 459.119 44 115.041 1832.285 182 116.049 4679.245 466 117.056 2788.260 277 128.046 270.440 26 129.055 662.474 65 130.063 1295.597 128 133.009 316.562 30 140.053 360.587 35 141.058 266.247 25 142.053 2930.818 292 143.059 1171.908 116 148.018 98.532 8 155.053 71.279 6 156.073 67.086 5 160.023 677.149 66 168.065 119.497 10 172.021 94.340 8 173.029 966.457 95 200.048 163.522 15 201.038 83.857 7 //