Spectrum CCMSLIB00005720687 for 3-HYDROXY-3-METHYLGLUTARATE

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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
503-49-1
1662
InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
C6H10O5
162.05282341999998
O=C(O)CC(O)(C)CC(=O)O
NPOAOTPXWNWTSH-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
MS2
ESI
Commercial
qTof
162.053
-1
IROATECH_MSMLS_SCIEX_5600_TripleTOF.mgf
PSU-MSMLS
Andrew D. Patterson, mpanitchpakdi, Philip Smith
negative
1.35745285080368
0.8434328782218631
161.045
[M-H]-
3.3991741438960537 ppm
-5.474200000037399E-4 Da