Spectrum CCMSLIB00005720709 for 6-PHOSPHOGLUCONIC 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
53411-70-4
InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
C6H13O10P
276.024633246
O=C(O)C(O)C(O)C(O)C(O)COP(=O)(O)O
BIRSGZKFKXLSJQ-SQOUGZDYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
qTof
276.025
-1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
negative
1.8336965176879265
0.6121029351907066
275.017
[M-H]-
1.2989960621394498 ppm
-3.5724600002140505E-4 Da