Dataset

Eprinomectin B1A; LC-ESI-QTOF; MS2; 40 V

This MassBank record with Accession MSBNK-BAFG-CSL23111012045 contains the MS2 mass spectrum of Eprinomectin B1A with the InChIkey ZKWQQXZUCOBISE-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52)
SMILES CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC(=O)C)OC)OC)C)C
InChI Key ZKWQQXZUCOBISE-UHFFFAOYSA-N
Molecular Formula C50H75NO14
Exact Mass 913.519 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL23111012045
Version
Author
Maintainer
Language
MetadataPublished 2023-11-10
Related Molecule
  • N-[6-[6-(2-butan-2-yl-21',24'-dihydroxy-3,11',13',22'-tetramethyl-2'-oxospiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-12'-yl)oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]acetamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    4868768 PubChem
    PD029347 ProbesDrugs
    HMDB0247735 Human Metabolome Database
    MCULE-8709105043 Mcule
    The data in this table is sourced from UniChem at EBI.