Spectrum FiehnHILIC002221 for Panthenol

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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
SNPLKNRPJHDVJA-ZETCQYMHSA-N
C9H19NO4
205.131408088
OC(=NCCCO)C(O)C(C)(C)CO
InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1

Mass Spectral Metadata

NameValue
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
2.9758114058034604
0.6790947782600427
M + 0
15 eV
positive
158
35 eV
1.901583
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
206.1395
[M+H]+
0.5914053347239965 ppm
1.2191199999733726E-4 Da