ACCESSION: MSBNK-RIKEN_ReSpect-PS034905
RECORD_TITLE: Thiabendazole, Decco, Omnizole, Bioguard, LSP, 2-(4-Thiazolyl)benzimidazole, Lombristop, Thiabendazol, Bovizole, Merfect, Cropasal; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, T8904.
COMMENT: PRIMe compound in-house ID 349
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Thiabendazole
CH$NAME: Decco
CH$NAME: Omnizole
CH$NAME: Bioguard
CH$NAME: LSP
CH$NAME: 2-(4-Thiazolyl)benzimidazole
CH$NAME: Lombristop
CH$NAME: Thiabendazol
CH$NAME: Bovizole
CH$NAME: Merfect
CH$NAME: Cropasal
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Thiabendazole
CH$FORMULA: C₁₀H₇N₃S
CH$EXACT_MASS: 201.252
CH$SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3
CH$IUPAC: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
CH$LINK: CAS 148-79-8
CH$LINK: KEGG D00372
CH$LINK: PUBCHEM CID:5430
CH$LINK: INCHIKEY WJCNZQLZVWNLKY-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 202.19

PK$SPLASH: splash10-0ugi-5940000000-0b1b9829905d3a6f4455
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  28.0 2212.0 49
  38.0 1824.0 40
  39.0 1817.0 40
  64.0 14009.0 309
  65.0 33807.0 745
  90.0 3187.0 70
  91.0 8046.0 177
  92.0 30026.0 661
  93.0 1830.0 40
  104.0 2998.0 66
  118.0 1927.0 42
  129.0 4050.0 89
  130.0 15057.0 332
  131.0 45358.0 999
  134.0 1371.0 30
  142.0 1813.0 40
  143.0 3605.0 79
  170.0 1829.0 40
  172.0 3461.0 76
  173.0 6916.0 152
  174.0 19096.0 421
  175.0 38386.0 845
  176.0 2627.0 58
  192.0 1577.0 35
  196.0 2804.0 62
  197.0 2478.0 55
  198.0 3579.0 79
  199.0 6785.0 149
  200.0 10111.0 223
  201.0 22023.0 485
  202.0 38597.0 850
  203.0 7021.0 155
  204.0 1826.0 40
//