ACCESSION: MSBNK-IPB_Halle-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
//