Spectrum FiehnHILIC001594 for 1,5-Anhydrosorbitol

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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
MPCAJMNYNOGXPB-UHFFFAOYSA-N
C6H12O5
164.06847348399998
OCC1OCC(O)C(O)C1O
InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2

Mass Spectral Metadata

NameValue
MS2
M + 0
0.9216
15 eV
positive
61
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.570552886869599
0.5193396184938932
165.0703
[M+H]+
37.21737950423342 ppm
-0.006143483999977661 Da