Spectrum FiehnHILIC000369 for Fucoxanthin

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
SJWWTRQNNRNTPU-ABBNZJFMSA-N
C42H58O6
658.423339576
O=C(OC1CC(O)(C(=C=CC(=CC=CC(=CC=CC=C(C=CC=C(C(=O)CC23OC3(C)CC(O)CC2(C)C)C)C)C)C)C(C)(C)C1)C)C
InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1

Mass Spectral Metadata

NameValue
M + 0
positive
107
HCD (NCE 20-30-40%)
1.067
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)
4.082748742712923
0.8074664286285971
659.4301
[M+H]+
1.8342747774951198 ppm
-0.0012095759999510847 Da