Dataset

3-PHENYLPROPIONIC ACID METHYL ESTER

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP002212 contains the MS mass spectrum of 3-PHENYLPROPIONIC ACID METHYL ESTER with the InChIkey RPUSRLKKXPQSGP-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
SMILES	COC(=O)CCc(c1)cccc1
InChI Key	RPUSRLKKXPQSGP-UHFFFAOYSA-N
Molecular Formula	C10H12O2
Exact Mass	164.084 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fac_Eng_Univ_Tokyo-JP002212
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T15:56:46.743691
MetadataModified	2024-01-11T15:56:46.920735
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
MTBLC89875	Metabolights
PD158255	ProbesDrugs
111LC1GI10	FDA SRS
595459	eMolecules
60021460	NMRShiftDB
103-25-3	ACToR
SCHEMBL168711	SureChEMBL
14940744	PubChem: Thomson Pharma
CB4667034	ChemicalBook
HMDB0030060	Human Metabolome Database
89875	ChEBI
J45.126F	Nikkaji
HY-W007828	MedChemExpress
LMFA07010951	LipidMaps
CHEMBL2252087	ChEMBL
DTXSID2059271	EPA CompTox Dashboard
ZINC000000396313	ZINC
7643	PubChem
MCULE-1647522263	Mcule
The data in this table is sourced from UniChem at EBI.