Dataset

Rutin

This MassBank record with Accession MSBNK-Fiocruz-FIO00596 contains the MS2 mass spectrum of Rutin with the InChIkey IKGXIBQEEMLURG-NVPNHPEKSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
SMILES c(c5)(O)cc(c(c52)C(C(O[C@H](O3)[C@@H]([C@H]([C@@H]([C@H]3CO[C@@H]([C@@H]4O)O[C@H]([C@@H]([C@H]4O)O)C)O)O)O)=C(O2)c(c1)ccc(O)c1O)=O)O
InChI Key IKGXIBQEEMLURG-NVPNHPEKSA-N
Molecular Formula C27H30O16
Exact Mass 610.153 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-FIO00596
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:34:47.446730
MetadataModified 2024-01-11T16:34:47.634583
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables