Dataset

Mitragynine; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR301322 contains the MS2 mass spectrum of Mitragynine with the InChIkey LELBFTMXCIIKKX-QVRQZEMUSA-N.

Chemical Information

molecular Image

InChI	InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/b17-13+/t14-,16+,19+/m1/s1
SMILES	CC[C@@H]1CN2CCC3=C(NC4=C3C(OC)=CC=C4)[C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC
InChI Key	LELBFTMXCIIKKX-QVRQZEMUSA-N
Molecular Formula	C23H30N2O4
Exact Mass	398.503 g/mol

Data and Resources

MitragynineHTML

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Related Molecule ⌄

methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

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-PR301322
Version
Author
Maintainer
Language
MetadataPublished	2019-03-28
Related Molecule	methyl (E)-2-[(2S,3S,12bS)-3-ethyl-8-methoxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
BOTYUF	CCDC
50474152	BindingDB
CB92603255	ChemicalBook
6956	ChEBI
J8.681I	Nikkaji
CHEMBL299031	ChEMBL
C09226	KEGG Ligand
PD016984	ProbesDrugs
3034396	PubChem
EP479K822J	FDA SRS
60074849	NMRShiftDB
16926398	PubChem: Thomson Pharma
ZINC000013473305	ZINC
MTBLC6956	Metabolights
HMDB0041933	Human Metabolome Database
SCHEMBL875799	SureChEMBL
The data in this table is sourced from UniChem at EBI.