Dataset

Pterosin B

This MassBank record with Accession MSBNK-NaToxAq-NA001026 contains the MS2 mass spectrum of Pterosin B with the InChIkey SJNCSXMTBXDZQA-SECBINFHSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3/t9-/m1/s1
SMILES C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C
InChI Key SJNCSXMTBXDZQA-SECBINFHSA-N
Molecular Formula C14H18O2
Exact Mass 218.131 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-NaToxAq-NA001026
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:15:52.559275
MetadataModified 2025-02-09T17:12:08.979166
MetadataPublished 2019-07-31
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
MIKWAH CCDC
J2.774J Nikkaji
HY-N1570 MedChemExpress
CHEMBL1728959 ChEMBL
80003370 NMRShiftDB
PD127304 ProbesDrugs
34175-96-7 ACToR
99238668 PubChem: Thomson Pharma
115049 PubChem
CB42363897 ChemicalBook
ZINC000006070277 ZINC
The data in this table is sourced from UniChem at EBI.