Dataset

(S)-alpha-Methylbenzeneacetic Acid, (S)-(+)-2-Phenylpropionate, (S)-(+)-Hydratropic acid, (S)-HTA, (S)-Hydratropasaeure, (S)-(+)-2-Phenylpropionic acid

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PS096401 contains the MS2 mass spectrum of (S)-alpha-Methylbenzeneacetic Acid, (S)-(+)-2-Phenylpropionate, (S)-(+)-Hydratropic acid, (S)-HTA, (S)-Hydratropasaeure, (S)-(+)-2-Phenylpropionic acid with the InChIkey YPGCWEMNNLXISK-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
SMILES CC(C1=CC=CC=C1)C(=O)O
InChI Key YPGCWEMNNLXISK-UHFFFAOYSA-N
Molecular Formula C9H10O2
Exact Mass 150.177 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-RIKEN_ReSpect-PS096401
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T21:07:33.139283
MetadataModified 2024-01-11T21:07:33.321119
MetadataPublished 2009-02-09
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
48526 ChEBI
CHEMBL370925 ChEMBL
530809 eMolecules
10296 PubChem
J313.188B Nikkaji
20200819 NMRShiftDB
ZZZMTK CCDC
MCULE-4465662040 Mcule
492-37-5 ACToR
PD099465 ProbesDrugs
15315432 PubChem: Thomson Pharma
SCHEMBL3418 SureChEMBL
7782-24-3 ACToR
HY-W015608 MedChemExpress
J2.433.032J Nikkaji
CH15E393A2 FDA SRS
36650 Brenda
145282 Brenda
97556 Brenda
21776 Brenda
MTBLC48526 Metabolights
121654 Brenda
207548 Brenda
HMDB0011743 Human Metabolome Database
CB9293539 ChemicalBook
DTXSID80862027 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.