Spectrum FiehnHILIC002498 for 3-Hydroxy-3-methylglutaric acid

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  • Originally submitted to the Fiehn Lab HILIC Library

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

Mass Spectral Metadata

NameValue
M + 0
15 eV
negative
6.521667
35 eV
883
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.0342199779601093
0.4973546777971143
161.0453
[M-H]-
1.5363379123375904 ppm
-2.4741999999378095E-4 Da