Dataset

Isorhamnetin-3-O-rutinoside; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+

This MassBank record with Accession MSBNK-RIKEN-PR040101 contains the MS2 mass spectrum of Isorhamnetin-3-O-rutinoside with the InChIkey UIDGLYUNOUKLBM-GEBJFKNCSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1
SMILES O(CC(O2)C(O)C(O)C(C(OC(C5=O)=C(Oc(c45)cc(O)cc4O)c(c3)cc(c(O)c3)OC)2)O)C(O1)C(O)C(C(C1C)O)O
InChI Key UIDGLYUNOUKLBM-GEBJFKNCSA-N
Molecular Formula C28H32O16
Exact Mass 624.169 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-RIKEN-PR040101
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:145096 chebi
    CHEMBL258394 chembl
    29516911 surechembl
    30389758 surechembl
    7167500 surechembl
    5481663 pubchem
    N4AX11L1TF fdasrs
    PD088035 probes_and_drugs
    201853 brenda
    248241 brenda
    DTXSID00209157 comptox
    Molport-027-720-893 molport
    The data in this table is sourced from UniChem at EBI.