Spectrum FiehnHILIC002504 for 3-Hydroxysebacic 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
OQYZCCKCJQWHIE-UHFFFAOYSA-N
C10H18O5
218.11542367599998
O=C(O)CCCCCCC(O)CC(=O)O
InChI=1S/C10H18O5/c11-8(7-10(14)15)5-3-1-2-4-6-9(12)13/h8,11H,1-7H2,(H,12,13)(H,14,15)

Mass Spectral Metadata

NameValue
M + 0
294
15 eV
negative
2.610633
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)
1.4958002344152748
0.4839144906567482
217.1084
[M-H]-
1.1622028443009842 ppm
2.523240000016358E-4 Da