Spectrum CCMSLIB00005720409 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
qTof
ESI
Commercial
276.025
1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
MS2
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
positive
2.4850980894767125
0.5773839464929366
277.032
[M+H]+
2.1775318375696395 ppm
-6.032460000255924E-4 Da