Dataset

Verrucarin J; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+Na]+

This MassBank record with Accession MSBNK-AAFC-AC000264 contains the MS2 mass spectrum of Verrucarin J with the InChIkey GXCGYHWSYNQVHU-UGAPSZEOSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H32O8/c1-17-8-10-26-15-32-24(30)13-18(2)9-11-31-22(28)6-4-5-7-23(29)35-19-14-21(34-20(26)12-17)27(16-33-27)25(19,26)3/h4-7,12-13,19-21H,8-11,14-16H2,1-3H3/b6-4+,7-5+,18-13+/t19-,20-,21-,25-,26-,27+/m1/s1
SMILES CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCOC(=O)/C=C/C=C/C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)\C
InChI Key GXCGYHWSYNQVHU-UGAPSZEOSA-N
Molecular Formula C27H32O8
Exact Mass 484.210 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-AAFC-AC000264
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (1R,3R,8R,12E,18E,20E,24R,25S,26S)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,17,22-trione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    6437363 PubChem
    70037985 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.