Spectrum PS065206 for 4-Methyl-5-thiazoleethanol

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
Thiazole
143.04
C6H9NOS
143.040484908
OCCC=1SC=NC1C
InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
BKAWJIRCKVUVED-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PS065206
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
TQD, Waters
Flow-injection QqQ/MS
ESI
Q
Q
LOW-ENERGY CID
60
Q
CENTROID
[M+H]+
MS2
positive
1.8380547018551032
0.6787373074202953
144.11
[M+H]+
427.070238012748 ppm
0.06154509200001712 Da