Spectrum FiehnHILIC002644 for Citraconic 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
HNEGQIOMVPPMNR-IHWYPQMZSA-N
C5H6O4
130.026608672
O=C(O)C=C(C(=O)O)C
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-

Mass Spectral Metadata

NameValue
M + 0
1.727967
15 eV
negative
162
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)
0.23020179647443126
0.33211099017739243
129.0206
[M-H]-
9.822679478959802 ppm
0.001267327999983081 Da