Dataset

PIVALIC ACID; CI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP005957 contains the MS mass spectrum of PIVALIC ACID with the InChIkey IUGYQRQAERSCNH-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)
SMILES OC(=O)C(C)(C)C
InChI Key IUGYQRQAERSCNH-UHFFFAOYSA-N
Molecular Formula C5H10O2
Exact Mass 102.068 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-Fac_Eng_Univ_Tokyo-JP005957
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • 2,2-dimethylpropanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    PIV PDBe
    CHEMBL322719 ChEMBL
    J4.166A Nikkaji
    PIVALA CCDC
    LMFA01020073 LipidMaps
    PIVALIC ACID rxnorm
    DTXSID8026432 EPA CompTox Dashboard
    ZINC000000007993 ZINC
    HMDB0041992 Human Metabolome Database
    CB4244051 ChemicalBook
    104419 Brenda
    21342 Brenda
    134433 Brenda
    10016778 NMRShiftDB
    MCULE-7166067227 Mcule
    45133 ChEBI
    SCHEMBL3613 SureChEMBL
    531037 eMolecules
    6417 PubChem
    15321130 PubChem: Thomson Pharma
    75-98-9 ACToR
    244737 Brenda
    813RE8BX41 FDA SRS
    257378 Brenda
    The data in this table is sourced from UniChem at EBI.