Dataset

Alternaric acid; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+Na]+

This MassBank record with Accession MSBNK-AAFC-AC000649 contains the MS2 mass spectrum of Alternaric acid with the InChIkey OFVHHCDOMZQVQV-ZICDYRIUSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H30O8/c1-5-13(3)18(24)21(28,20(26)27)10-6-7-12(2)8-9-15(22)17-16(23)11-14(4)29-19(17)25/h6,10,13-14,17-18,24,28H,2,5,7-9,11H2,1,3-4H3,(H,26,27)/b10-6+/t13-,14+,17?,18+,21-/m0/s1
SMILES CC[C@H](C)[C@H]([C@@](/C=C/CC(=C)CCC(=O)C1C(=O)C[C@H](OC1=O)C)(C(=O)O)O)O
InChI Key OFVHHCDOMZQVQV-ZICDYRIUSA-N
Molecular Formula C21H30O8
Exact Mass 410.194 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-AC000649
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MetadataPublished 2017-07-07
Related Molecule
  • (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-yl]-6-methylidene-9-oxonon-3-enoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    101297698 PubChem
    J16.654E Nikkaji
    70109810 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.