Dataset

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

This MassBank record with Accession MSBNK-AAFC-AC000421 contains the MS2 mass spectrum of Bassanolide with the InChIkey QVZZPLDJERFENQ-NKTUOASPSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C48H84N4O12/c1-25(2)21-33-45(57)61-38(30(11)12)42(54)50(18)35(23-27(5)6)47(59)63-40(32(15)16)44(56)52(20)36(24-28(7)8)48(60)64-39(31(13)14)43(55)51(19)34(22-26(3)4)46(58)62-37(29(9)10)41(53)49(33)17/h25-40H,21-24H2,1-20H3/t33-,34-,35-,36-,37+,38+,39+,40+/m0/s1
SMILES CC(C)C[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C
InChI Key QVZZPLDJERFENQ-NKTUOASPSA-N
Molecular Formula C48H84N4O12
Exact Mass 908.609 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-AC000421
Version
Author
Maintainer
Language
MetadataPublished 2017-07-07
Related Molecule
  • (3S,6R,9S,12R,15S,18R,21S,24R)-4,10,16,22-tetramethyl-3,9,15,21-tetrakis(2-methylpropyl)-6,12,18,24-tetra(propan-2-yl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    145108 Rhea
    DTXSID40891833 EPA CompTox Dashboard
    89254632 PubChem
    806ADE0Q38 FDA SRS
    SCHEMBL14134043 SureChEMBL
    J91.862H Nikkaji
    70088064 NMRShiftDB
    145108 ChEBI
    MTBLC145108 Metabolights
    The data in this table is sourced from UniChem at EBI.