Spectrum CA000022 for alpha-Carotene

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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
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
ANVAOWXLWRTKGA-JLTXGRSLSA-N
C40H56
536.438201792
C(=CC=C(C=CC=C(C=CC1C(=CCCC1(C)C)C)C)C)C=C(C=CC=C(C=CC2=C(C)CCCC2(C)C)C)C

Mass Spectral Metadata

NameValue
CA000022
2016.01.19 (Created 2010.04.01, modified 2011.05.10)
Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
CC BY-SA
Akimoto, N.; Takashi, M.; Fujiwara, Y.; Hashimoto, K.; Analysis of carotenoids by FAB CID-MS2 (in Japanese). J. Mass Spectrom. Soc. Jpn. 2000, 48, 32-41. doi:10.5702/massspec.48.32
536.4382
JMS-HX/HX 110A, JEOL
FAB-EBEB
MS2
5 mA
6 kV xenon
3 kV
Ar
adjust to attenuate the intensity of the precursor ion by 30 %
FAB
1-2 uL m-NBA
stainless-steel
normalised by peak(m/z=105.0919). set 999 for peak(m/z=536.5389,rel=8949).
positive
4.409780187235748
0.6695513597774656
536.44
[M]+*