Spectrum CCMSLIB00005464054 for MALATE

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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
97-67-6
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
C4H6O5
134.021523292
O=C(O)CC(O)C(=O)O
BJEPYKJPYRNKOW-REOHCLBHSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
134.022
1
MSV000084493/peak/mzXML/GNPS00004_D7_p.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
3.0346077463879304
0.8922174769242373
157.011
[M+Na]+
1.8679710339349465 ppm
-2.932920000091599E-4 Da