Dataset

Ipomoeaxanthin C; FAB-EBEB; MS2; m/z: 586.44; [M]+*

This MassBank record with Accession MSBNK-Kyoto_Univ-CA000064 contains the MS2 mass spectrum of Ipomoeaxanthin C with the InChIkey ZORQKKBTVVCHRR-FOTQGIOVSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C40H58O3/c1-30(19-13-20-32(3)23-28-40(42)37(7,8)25-16-27-39(40,10)41)17-11-12-18-31(2)21-14-22-33(4)34-29-35-36(5,6)24-15-26-38(35,9)43-34/h11-14,17-23,28-29,34,41-42H,15-16,24-27H2,1-10H3/b12-11+,19-13+,21-14+,28-23+,30-17+,31-18+,32-20+,33-22+/t34?,38-,39-,40+/m1/s1
SMILES CC(C=CC=C(C)C(C=3)OC(C32)(CCCC(C)(C)2)C)=CC=CC=C(C)C=CC=C(C)C=CC(C1(C)O)(C(CCC1)(C)C)O
InChI Key ZORQKKBTVVCHRR-FOTQGIOVSA-N
Molecular Formula C40H58O3
Exact Mass 586.439 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Kyoto_Univ-CA000064
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • (1R,2S)-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(7aR)-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]-1,3,3-trimethylcyclohexane-1,2-diol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    137628604 pubchem
    The data in this table is sourced from UniChem at EBI.