Dataset

Rutin; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00589 contains the MS2 mass spectrum of Rutin with the InChIkey IKGXIBQEEMLURG-NVPNHPEKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
SMILES c(c5)(O)cc(c(c52)C(C(O[C@H](O3)[C@@H]([C@H]([C@@H]([C@H]3CO[C@@H]([C@@H]4O)O[C@H]([C@@H]([C@H]4O)O)C)O)O)O)=C(O2)c(c1)ccc(O)c1O)=O)O
InChI Key IKGXIBQEEMLURG-NVPNHPEKSA-N
Molecular Formula C27H30O16
Exact Mass 610.153 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-FIO00589
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MetadataPublished 2016-01-19
Related Molecule
  • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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
    RUTIN DailyMed
    227855 Brenda
    227856 Brenda
    RUTIN rxnorm
    RUTIN clinicaltrials
    RUTOSIDE clinicaltrials
    HY-N0148 MedChemExpress
    DTXSID3022326 EPA CompTox Dashboard
    3535 DrugCentral
    J818D Nikkaji
    KESFOD CCDC
    98214 Brenda
    LMPK12112098 LipidMaps
    12015663 PubChem: Drugs of the Future
    MCULE-7397273315 Mcule
    MTBLC28527 Metabolights
    C05625 KEGG Ligand
    RUT PDBe
    CHEMBL226335 ChEMBL
    28527 ChEBI
    SAM001246528 NIH Clinical Collection
    ZINC000004096846 ZINC
    212013 Brenda
    rutin DailyMed
    HMDB0003249 Human Metabolome Database
    151059 Brenda
    DB01698 DrugBank
    MCULE-3630786289 Mcule
    5280805 PubChem
    SCHEMBL23243 SureChEMBL
    60018758 NMRShiftDB
    259908 Brenda
    PD002873 ProbesDrugs
    5G06TVY3R7 FDA SRS
    14936333 PubChem: Thomson Pharma
    115888-40-9 ACToR
    Rutin(Rutoside) Selleck
    14789521 PubChem: Thomson Pharma
    LSM-2457 LINCS
    1935978 eMolecules
    The data in this table is sourced from UniChem at EBI.