Spectrum FiehnHILIC002812 for Malic 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
BJEPYKJPYRNKOW-UHFFFAOYSA-N
C4H6O5
134.021523292
O=C(O)CC(O)C(=O)O
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)

Mass Spectral Metadata

NameValue
M + 0
15 eV
1255
negative
8.249084
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.0
NaN
133.0124
[M-H]-
13.888118701774292 ppm
-0.001847292000007883 Da