Dataset

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

This MassBank record with Accession MSBNK-BS-BS003825 contains the MS2 mass spectrum of Apiin with the InChIkey NTDLXWMIWOECHG-YRCFQSNFSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
SMILES C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)CO)O)O)O)(CO)O
InChI Key NTDLXWMIWOECHG-YRCFQSNFSA-N
Molecular Formula C26H28O14
Exact Mass 564.148 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003825
Version
Author
Maintainer
Language
MetadataPublished 2017-12-01
Related Molecule
  • 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    60025879 NMRShiftDB
    LMPK12110337 LipidMaps
    5280746 PubChem
    PD002545 ProbesDrugs
    6QU3EZE37U FDA SRS
    SCHEMBL316910 SureChEMBL
    LSM-18987 LINCS
    158752 Brenda
    100100 Brenda
    MTBLC15932 Metabolights
    ZINC000003983878 ZINC
    92092 Brenda
    15932 ChEBI
    CHEMBL1535342 ChEMBL
    C04858 KEGG Ligand
    29748 Brenda
    HY-N0577 MedChemExpress
    J41.409C Nikkaji
    153268 BindingDB
    The data in this table is sourced from UniChem at EBI.