Spectrum FiehnHILIC001661 for 3-Hydroxyvaleric 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
REKYPYSUBKSCAT-UHFFFAOYSA-N
C5H10O3
118.06299417999999
O=C(O)CC(O)CC
InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)

Mass Spectral Metadata

NameValue
M + 0
1.285917
15 eV
positive
35 eV
94
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.0100997593541636
0.9194324237704884
119.0697
[M+H]+
10.617142732304025 ppm
-0.0012641799999926207 Da