Spectrum PS020803 for D-(+)-Gluconic acid delta-lactone

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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
178.047
C6H10O6
178.04773803999998
O=C1OC(CO)C(O)C(O)C1O
InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1
PHOQVHQSTUBQQK-SQOUGZDYSA-N

Mass Spectral Metadata

NameValue
Q
PS020803
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
LOW-ENERGY CID
30
Q
CENTROID
[M+H]+
MS2
positive
0.6386089720157884
0.9213179969943767
179.49
[M+H]+
2419.588612179087 ppm
0.43429196000002435 Da