Spectrum FiehnHILIC001431 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
219.11067264399998
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
3.41675
337
negative
HCD (NCE 20-30-40%)
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.4227350767551972
0.5546834960372242
218.1029
[M-H]-
2.2771086490849326 ppm
-4.966439999805061E-4 Da