Spectrum PS007901 for 2-Hydroxyisobutyric acid

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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
104.047
C4H8O3
104.04734411599999
O=C(O)C(O)(C)C
InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)
BWLBGMIXKSTLSX-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PS007901
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
10
Q
CENTROID
[M+H]+
MS2
positive
0.6484003388148281
0.5901994229473884
105.06
[M+H]+
44.60197982116164 ppm
0.004685884000011242 Da