MassBank of North America

Spectrum Bruker_HCD_library001260 for Fucoxanthin

Rating: ★★★☆☆

Originally submitted to the HCD natural product library, acquired in adjunct with UVPD library. as HCD_natural_product_library

SPLASH:
splash10-001r-4900000000-13c4481ce25572070057
Submitter:
Fanzhou Kong

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.

Kingdom
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Organic compounds
- Superclass
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  Lipids and lipid-like molecules
  - Class
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    Prenol lipids
    - Subclass
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      Tetraterpenoids
      - Intermediate Parent 1
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        Carotenoids

Compound Metadata

Name	Value
InChIKey Create New Query Add to Query	SJWWTRQNNRNTPU-ABBNZJFMSA-N
molecular formula Create New Query Add to Query	C42H58O6
total exact mass Create New Query Add to Query	658.423339576
SMILES Create New Query Add to Query	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 Create New Query Add to Query	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

Name	Value
ms level Create New Query Add to Query	MS2
formula Create New Query Add to Query	C42H58O6
exact mass Create New Query Add to Query	658.4233396
retention time Create New Query Add to Query	6.876145117
spectrum entropy Create New Query Add to Query	2.057295560836792
origin Create New Query Add to Query	hcd_lib.msp
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	2.0572956847400055
normalized entropy Create New Query Add to Query	0.8020804304596708
precursor m/z Create New Query Add to Query	659.430616
precursor type Create New Query Add to Query	[M+H]+
mass accuracy Create New Query Add to Query	1.0517801011582153 ppm
mass error Create New Query Add to Query	-6.935760000033042E-4 Da