Dataset

Fumonisin B1; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000473 contains the MS2 mass spectrum of Fumonisin B1 with the InChIkey UVBUBMSSQKOIBE-DSLOAKGESA-N.

Chemical Information

molecular Image
InChI InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1
SMILES CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
InChI Key UVBUBMSSQKOIBE-DSLOAKGESA-N
Molecular Formula C34H59NO15
Exact Mass 721.388 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-AC000473
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MetadataPublished 2017-07-07
Related Molecule
  • (2R)-2-[2-[(5R,6R,7S,9S,11R,16R,18S,19S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    210157 Brenda
    ZINC000004262459 ZINC
    MTBLC38221 Metabolights
    7192 Brenda
    SCHEMBL13555629 SureChEMBL
    2733487 PubChem
    14913313 PubChem: Thomson Pharma
    PD020883 ProbesDrugs
    80004798 NMRShiftDB
    15014374 PubChem: Thomson Pharma
    CHEMBL5282242 ChEMBL
    LMSP01080022 LipidMaps
    J2.717.077C Nikkaji
    3ZZM97XZ32 FDA SRS
    HY-N6719 MedChemExpress
    715645 eMolecules
    38221 ChEBI
    The data in this table is sourced from UniChem at EBI.