Spectrum PS035408 for Thioglycolic acid solution

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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
91.993
C2H4O2S
91.993200368
O=C(O)CS
InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)
CWERGRDVMFNCDR-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PS035408
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
20
Q
CENTROID
[M-H]-
MS2
negative
0.5748267069914771
0.5232298172163737
91
[M-H]-
154.67727472528392 ppm
0.014075632000000837 Da