Dataset

Phlorizin; LC-ESI-QQ; MS2

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS086408 contains the MS2 mass spectrum of Phlorizin with the InChIkey IOUVKUPGCMBWBT-QNDFHXLGSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
SMILES C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
InChI Key IOUVKUPGCMBWBT-QNDFHXLGSA-N
Molecular Formula C21H24O10
Exact Mass 436.413 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-RIKEN_ReSpect-PS086408
Version
Author
Maintainer
Language
MetadataPublished 2009-02-09
Related Molecule
  • 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB16771 drugbank
    CHEBI:8113 chebi
    LMPK12120517 lipidmaps
    LN9 rcsb_pdb
    CHEMBL245067 chembl
    17290 surechembl
    6072 pubchem
    CU9S17279X fdasrs
    PD002007 probes_and_drugs
    CEWWAC CCDC
    111914 brenda
    1563 brenda
    163558 brenda
    229772 brenda
    229773 brenda
    7269 brenda
    HMDB0036634 hmdb
    37647 bindingdb
    37652 bindingdb
    50071607 bindingdb
    50081908 bindingdb
    50336237 bindingdb
    50368273 bindingdb
    50368274 bindingdb
    50379299 bindingdb
    50379300 bindingdb
    50428296 bindingdb
    50428310 bindingdb
    50430019 bindingdb
    50445436 bindingdb
    50445437 bindingdb
    50445438 bindingdb
    50445439 bindingdb
    50489539 bindingdb
    50489582 bindingdb
    50554060 bindingdb
    50554061 bindingdb
    50570045 bindingdb
    50570065 bindingdb
    50630197 bindingdb
    50630198 bindingdb
    50656489 bindingdb
    50656506 bindingdb
    50723095 bindingdb
    50723166 bindingdb
    50800641 bindingdb
    50850957 bindingdb
    50851662 bindingdb
    50879892 bindingdb
    50905465 bindingdb
    50919987 bindingdb
    50919996 bindingdb
    50943475 bindingdb
    50943492 bindingdb
    50961622 bindingdb
    50961627 bindingdb
    50961660 bindingdb
    50961691 bindingdb
    50967658 bindingdb
    50967678 bindingdb
    50996906 bindingdb
    50999394 bindingdb
    51081678 bindingdb
    51081679 bindingdb
    51095566 bindingdb
    51095582 bindingdb
    51249296 bindingdb
    51249312 bindingdb
    51258437 bindingdb
    51387083 bindingdb
    51387086 bindingdb
    51563064 bindingdb
    51563075 bindingdb
    Molport-002-525-341 molport
    The data in this table is sourced from UniChem at EBI.