Spectrum MoNA024214 for 3-HYDROXYMETHYLGLUTARATE

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

Mass Spectral Metadata

NameValue
Thermo Scientific Orbitrap ID-X
LC-ESI-Orbitrap
Flow Injection
ESI
MS2
HCD (NCE 40%)
C6H10O5
162.0
162.05282
IROA_DB_for_mona_filtered_exported_addedInfo.msp
positive
2.7866578081615123
0.6675609204392723
163.06011999999998
[M+H]+
4.129887798428331 ppm
-6.734199999982593E-4 Da