Spectrum FiehnHILIC000655 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
569
positive
HCD (NCE 20-30-40%)
3.501633
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)
2.3995325971681187
0.6862655249519105
220.1176
[M+H]+
4.736758896129398 ppm
-0.0010426439999946524 Da