Spectrum MoNA023912 for METHYGLUTARATE

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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
InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
XJMMNTGIMDZPMU-UHFFFAOYSA-N
C6H10O4
146.0579088
O=C(O)CC(C)CC(=O)O

Mass Spectral Metadata

NameValue
[M-H]-
Thermo Scientific Orbitrap ID-X
LC-ESI-Orbitrap
Flow Injection
ESI
MS2
HCD (NCE 40%)
C6H10O4
146.0
146.05791000000002
IROA_DB_for_mona_filtered_exported_addedInfo.msp
negative
1.4632689846544862
0.4022637321570828
145.05061000000003
0.1571865156735702 ppm
-2.2799999982225927E-5 Da