Dataset

Myriocin-12-en; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00786 contains the MS2 mass spectrum of Myriocin-12-en with the InChIkey AHRPEPPVBKPDJQ-LEBSLOHFSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H37NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,11-12,14,18-19,23,25-26H,2-8,10,13,15-16,22H2,1H3,(H,27,28)/b12-9+,14-11+/t18-,19+,21+/m1/s1
SMILES CCCCCCC(=O)C=CCCCCC=CC[C@@H](O)[C@H](O)[C@@](N)(CO)C(O)=O
InChI Key AHRPEPPVBKPDJQ-LEBSLOHFSA-N
Molecular Formula C21H37NO6
Exact Mass 399.262 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00786
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MetadataPublished 2016-01-19
Related Molecule
  • (2S,3R,4R,6E,12E)-2-amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicosa-6,12-dienoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J3.500.261H Nikkaji
    132557479 PubChem
    181458 ChEBI
    The data in this table is sourced from UniChem at EBI.