Dataset

Taxol; LC-ESI-ITFT; MS2; CE: 25%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-NaToxAq-NA002484 contains the MS2 mass spectrum of Taxol with the InChIkey RCINICONZNJXQF-MZXODVADSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
SMILES CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
InChI Key RCINICONZNJXQF-MZXODVADSA-N
Molecular Formula C47H51NO14
Exact Mass 853.331 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-NaToxAq-NA002484
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Maintainer
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MetadataPublished 2020-02-21
Related Molecule
  • [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01229 drugbank
    TA1 rcsb_pdb
    CHEMBL428647 chembl
    3976 surechembl
    36314 pubchem
    P88XT4IS4D fdasrs
    CHEBI:45863 rhea
    PD004086 probes_and_drugs
    ARISOK CCDC
    16457 brenda
    230123 brenda
    230124 brenda
    266236 brenda
    266237 brenda
    3120 brenda
    69683 brenda
    8756 brenda
    HMDB0015360 hmdb
    Molport-001-742-627 molport
    2044 drugcentral
    50001839 bindingdb
    The data in this table is sourced from UniChem at EBI.