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MassBank Record: PS065205

Sulfurol, 4-Methyl-5-hydroxyethylthiazole, MHT, Hemineurine, 4-Methyl-5-thiazoleethanol; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS065205
RECORD_TITLE: Sulfurol, 4-Methyl-5-hydroxyethylthiazole, MHT, Hemineurine, 4-Methyl-5-thiazoleethanol; 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 W chemical, 324-23592 .
COMMENT: PRIMe compound in-house ID S0039
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$NAME: Sulfurol
CH$NAME: 4-Methyl-5-hydroxyethylthiazole
CH$NAME: MHT
CH$NAME: Hemineurine
CH$NAME: 4-Methyl-5-thiazoleethanol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Thiazole
CH$FORMULA: C6H9NOS
CH$EXACT_MASS: 143.209
CH$SMILES: CC1=C(SC=N1)CCO
CH$IUPAC: InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
CH$LINK: CAS 137-00-8
CH$LINK: KEGG C04294
CH$LINK: PUBCHEM CID:1136
CH$LINK: INCHIKEY BKAWJIRCKVUVED-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 144.11

PK$SPLASH: splash10-03di-2900000000-ac1598025c712e91fabe
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  42.0 3849.0 70
  45.0 1784.0 32
  53.0 2195.0 40
  55.0 3095.0 56
  65.0 1753.0 32
  71.0 4717.0 85
  72.0 3367.0 61
  86.0 4939.0 90
  111.0 7139.0 129
  112.0 28017.0 508
  113.0 55117.0 999
  126.0 3842.0 70
  143.0 2285.0 41
  144.0 3168.0 57
//

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