Spectrum MSJ00112 for Lutein

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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 products; Carotenoids, Xanthophyll
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1
KBPHJBAIARWVSC-RGZFRNHPSA-N
C40H56O2
568.4280310319999
OC1C=C(C)C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C)CC(O)CC2(C)C)C)C)C)C)C(C)(C)C1

Mass Spectral Metadata

NameValue
MSJ00112
2019.02.28
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).
568.428
Xevo G2-S QtOF, Waters (USA) coupled to ACQUITY UPLC, Waters (USA).
LC-ESI-QTOF
MS2
ESI
Ar
20 V
20 V
NAME 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.
positive
4.336802293390953
0.9299579571793879
569.4353
[M+H]+
1.231100354927233 ppm
-7.010319999380954E-4 Da