Spectrum MSJ00147 for Fucoxanthin

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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
Natural product; carotenoids, Xanthophyll
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
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

Mass Spectral Metadata

NameValue
MSJ00147
2019.05.15
Takashi Maoka, Research Institute for Production Development, Kyoto 606-0805, Japan.
CC BY
Takashi Maoka, Research Institute for Production Development, Kyoto 606-0805, Japan.
Takashi Maoka, Structural studies of carotenoids in plants, animals, and food products, in Chapter 7, Carotenoids Nutrition, Analysis and Technology, Edited by Agnieska Kaezor and Malgorzata Baranska, Wiley Blackwell, UK, pp. 103-129, (2016).
658.42334
Xevo G2-S QtOF, Waters (USA) coupled to ACQUITY UPLC, Waters (USA).
LC-ESI-QTOF
MS2
30 V
Ar
ESI
BEH C18, I.D. 2.1 mm, length 100 mm, thickness 1.7 micrometer.
A CH3CN:H2O (85:15) and B CH3CN:CH3OH (65:35). A 100% for 8 min, then B 100% at the 9.4 mL/min linear gradient.
[M+H]+
positive
3.4067933870207523
0.9173898677141297
659.43062
[M+H]+
1.0457142557520354 ppm
-6.895760000134032E-4 Da