Spectrum FiehnHILIC002914 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
M + 0
174
15 eV
negative
1.898283
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)
1.2347631105516161
0.5149362128357815
204.1255
[M-H]-
6.701328349362905 ppm
0.0013679119999778777 Da