ACCESSION: MSBNK-RIKEN-PR100301
RECORD_TITLE: 4-Methyl-5-thiazoleethanol; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 4-Methyl-5-thiazoleethanol
CH$NAME: MHT
CH$NAME: Sulfurol
CH$NAME: Hemineurine
CH$NAME: 4-Methyl-5-hydroxyethylthiazole
CH$COMPOUND_CLASS: Thiazoles
CH$FORMULA: C₆H₉NOS
CH$EXACT_MASS: 143.04048
CH$SMILES: OCCc(s1)c(C)nc1
CH$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: CHEMSPIDER 1104
CH$LINK: KAPPAVIEW KPC00202
CH$LINK: KEGG C04294
CH$LINK: PUBCHEM CID:1136
CH$LINK: INCHIKEY BKAWJIRCKVUVED-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3044382

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 144.04828
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-1900000000-0c0977714e57292d99f9
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  70.9965 177.6 144
  72.0041 91.26 74
  80.0504 99.28 80
  85.0117 105.8 86
  112.0225 709.7 575
  113.0303 1234 999
  126.0387 182.4 148
  144.0483 84.99 69
//