Dataset

Capecitabine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]-

This MassBank record with Accession MSBNK-UFZ-UF412954 contains the MS2 mass spectrum of Capecitabine with the InChIkey GAGWJHPBXLXJQN-UORFTKCHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1
SMILES CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChI Key GAGWJHPBXLXJQN-UORFTKCHSA-N
Molecular Formula C15H22FN3O6
Exact Mass 359.149 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-UFZ-UF412954
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Maintainer
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MetadataPublished 2017-01-05
Related Molecule
  • pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01101 drugbank
    CHEBI:31348 chebi
    CHEMBL1773 chembl
    8153 surechembl
    60953 pubchem
    6804DJ8Z9U fdasrs
    PD000490 probes_and_drugs
    BOVDUM CCDC
    148223 brenda
    38000 brenda
    HMDB0015233 hmdb
    Molport-005-938-254 molport
    480 drugcentral
    The data in this table is sourced from UniChem at EBI.