Dataset

isorhamnetin-3-O-rutinoside; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR301962 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 COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
InChI Key UIDGLYUNOUKLBM-GEBJFKNCSA-N
Molecular Formula C28H32O16
Exact Mass 624.548 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR301962
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MetadataPublished 2019-03-28
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
    CHEMBL258394 ChEMBL
    248241 Brenda
    J16.152G Nikkaji
    DTXSID00209157 EPA CompTox Dashboard
    HY-N0649 MedChemExpress
    5481663 PubChem
    ZINC000004349406 ZINC
    201853 Brenda
    N4AX11L1TF FDA SRS
    SCHEMBL7167500 SureChEMBL
    60021933 NMRShiftDB
    15409791 PubChem: Thomson Pharma
    145096 ChEBI
    PD088035 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.