Dataset

Bacosine; LC-ESI-QTOF; MS2; [M-H]-; CE: 20eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00969 contains the MS2 mass spectrum of Bacosine with the InChIkey CLOUCVRNYSHRCF-CHVGUTEKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C30H48O3/c1-18(2)19-10-13-27(5)16-17-30(25(32)33)20(24(19)27)8-9-22-28(6)14-12-23(31)26(3,4)21(28)11-15-29(22,30)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23+,24+,27+,28-,29+,30+/m0/s1
SMILES CC(C1)(C5)C([H])(C(C(C)=C)([H])C5)C([H])(C4)C(C(O)=O)(C(C)(C3(C4)[H])CCC([H])(C32C)C(C)(C)C(CC2)O)C1
InChI Key CLOUCVRNYSHRCF-CHVGUTEKSA-N
Molecular Formula C30H48O3
Exact Mass 456.360 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00969
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MetadataPublished 2020-06-09
Related Molecule
  • (1R,3aR,5aS,5bR,7aR,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    30183481 surechembl
    71312547 pubchem
    DTXSID60746871 comptox
    The data in this table is sourced from UniChem at EBI.