Spectrum FiehnHILIC002915 for Pantothenic acid

Rating: (*)★(*)★(*)★(*)★(*)☆
  • 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
GHOKWGTUZJEAQD-ZETCQYMHSA-N
C9H17NO5
219.110672644
O=C(O)CCN=C(O)C(O)C(C)(C)CO
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1

Mass Spectral Metadata

NameValue
M + 0
15 eV
negative
402
35 eV
3.520217
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.334602261167266
0.46174069391637446
218.1023
[M-H]-
5.028117539340135 ppm
-0.001096644000000424 Da