Dataset

Satratoxin H; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+Na]+

This MassBank record with Accession MSBNK-AAFC-AC000609 contains the MS2 mass spectrum of Satratoxin H with the InChIkey MUACSCLQRGEGOE-MOCAONITSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C29H36O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20,27)3/h4-6,9,12-13,18,20-22,25,30,33H,7-8,10-11,14-16H2,1-3H3/b6-4+,9-5+,19-13+/t18-,20?,21+,22+,25+,26+,27+,28-,29-/m0/s1
SMILES CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C/4\CCO[C@@]([C@@H]4O)(/C=C/C=C/C(=O)OC5[C@]3([C@]6(CO6)[C@@H](C5)O2)C)[C@H](C)O
InChI Key MUACSCLQRGEGOE-MOCAONITSA-N
Molecular Formula C29H36O9
Exact Mass 528.236 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-AC000609
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MetadataPublished 2017-07-07
Related Molecule
  • (1E,6R,11R,13R,14S,15S,19E,21E,23S,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    138853 ChEBI
    70004091 NMRShiftDB
    56928155 PubChem
    The data in this table is sourced from UniChem at EBI.