MassBank Record: MSBNK-RIKEN_ReSpect-PS034905
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
//