Dataset

Reserpic acid

This MassBank record with Accession MSBNK-RIKEN-PR301763 contains the MS2 mass spectrum of Reserpic acid with the InChIkey JVHNBFFHWQQPLL-WOXROFTLSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C22H28N2O5/c1-28-12-3-4-13-14-5-6-24-10-11-7-18(25)21(29-2)19(22(26)27)15(11)9-17(24)20(14)23-16(13)8-12/h3-4,8,11,15,17-19,21,23,25H,5-7,9-10H2,1-2H3,(H,26,27)/t11-,15+,17-,18-,19+,21+/m1/s1
SMILES CO[C@H]1[C@H](O)C[C@@H]2CN3CCC4=C(NC5=C4C=CC(OC)=C5)[C@H]3C[C@@H]2[C@@H]1C(O)=O
InChI Key JVHNBFFHWQQPLL-WOXROFTLSA-N
Molecular Formula C22H28N2O5
Exact Mass 400.475 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-RIKEN-PR301763
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:40:53.934578
MetadataModified 2024-01-11T20:40:54.098868
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
K6L9W0QP1W FDA SRS
SCHEMBL571464 SureChEMBL
J39.783K Nikkaji
65747 PubChem
60029685 NMRShiftDB
15450736 PubChem: Thomson Pharma
LSM-2712 LINCS
83-60-3 ACToR
PD008753 ProbesDrugs
MTBLC46690 Metabolights
50374533 BindingDB
DTXSID50232112 EPA CompTox Dashboard
ZINC000004245692 ZINC
CHEMBL411716 ChEMBL
46690 ChEBI
The data in this table is sourced from UniChem at EBI.