Dataset

Paclitaxel; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00537 contains the MS2 mass spectrum of Paclitaxel with the InChIkey RCINICONZNJXQF-VAZQATRQSA-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 C(O7)[C@]([C@@H]57)(C([C@@H]4OC(c(c6)cccc6)=O)[C@]([C@H](C5)O)(C)C(=O)[C@@H](C(C(C)(C)3)=C(C)[C@H](C[C@](O)34)OC([C@H](O)[C@@H](NC(=O)c(c2)cccc2)c(c1)cccc1)=O)OC(C)=O)OC(C)=O
InChI Key RCINICONZNJXQF-VAZQATRQSA-N
Molecular Formula C47H51NO14
Exact Mass 853.331 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-FIO00537
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MetadataPublished 2016-01-19
Related Molecule
  • [(1S,2S,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
    C07394 KEGG Ligand
    CHEMBL48 ChEMBL
    J2.961.919K Nikkaji
    LMPR0104390001 LipidMaps
    1934830 eMolecules
    441276 PubChem
    14914061 PubChem: Thomson Pharma
    60064028 NMRShiftDB
    Paclitaxel(Taxol) Selleck
    paclitaxel Atlas
    LSM-1102 LINCS
    SCHEMBL788187 SureChEMBL
    14914062 PubChem: Thomson Pharma
    PD000814 ProbesDrugs
    32176492 eMolecules
    The data in this table is sourced from UniChem at EBI.