Spectrum PM001204 for beta-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
536.44
C40H56
536.438201792
C(=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C=C(C=CC=C(C=CC2=C(C)CCCC2(C)C)C)C
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/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17-,32-18+,33-21-,34-22+
OENHQHLEOONYIE-LZMNTPPDSA-N

Mass Spectral Metadata

NameValue
PM001204
Schweiggert U, Kammerer DR, Carle R, & Schieber A
Copyright(C) 2012 Plant Science Center, RIKEN
MeOH/methyl tert-butyl ester/water
QIT
Esquire 3000plus
1.0V
APCI
positive
Capsicum annuum L.
[M+H]+
MS2
1.8476362092079004
0.94949718521427
537
[M+H]+
830.8599478584224 ppm
-0.4461717919999728 Da