MassBank of North America

Spectrum VF-NPL-LTQ006224 for Astaxanthin

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-004i-0000191000-0f98985c059956587836
Submitter:
Arpana Vaniya

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
InChI Create New Query Add to Query	InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+
molecular formula Create New Query Add to Query	C40H52O4
total exact mass Create New Query Add to Query	596.386560144
SMILES Create New Query Add to Query	O=C1C(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C(=O)C(O)CC2(C)C)C)C)C)C)C)C(C)(C)CC1O)C
InChIKey Create New Query Add to Query	MQZIGYBFDRPAKN-QISQUURKSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	NP_C1_279_p6_B04_POS_iTree_16.raw
ionization mode Create New Query Add to Query	positive
instrument type Create New Query Add to Query	Linear Ion Trap
instrument Create New Query Add to Query	Thermo Finnigan LTQ
author Create New Query Add to Query	Arpana Vaniya
source introduction Create New Query Add to Query	direct infusion
source voltage Create New Query Add to Query	3.50 kV
capillary temperature Create New Query Add to Query	275 C
ion source Create New Query Add to Query	ESI Ion Max
spectral entropy Create New Query Add to Query	1.9946054675449045
normalized entropy Create New Query Add to Query	0.6774144350274733
precursor m/z Create New Query Add to Query	619.3285394712937
precursor type Create New Query Add to Query	M+Na
mass accuracy Create New Query Add to Query	77.16530025752292 ppm
mass error Create New Query Add to Query	-0.04779067270635551 Da