MassBank Record: MSBNK-IPB_Halle-PB000526
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
//