Dataset

Indole-3-acetyl-L-isoleucine; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR304105 contains the MS2 mass spectrum of Indole-3-acetyl-L-isoleucine with the InChIkey WPTUQMUCTTVOFW-BONVTDFDSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)/t10-,15-/m0/s1
SMILES CC[C@H](C)[C@H](N=C(O)CC1=CNC2=CC=CC=C12)C(O)=O
InChI Key WPTUQMUCTTVOFW-BONVTDFDSA-N
Molecular Formula C16H20N2O3
Exact Mass 288.347 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-RIKEN-PR304105
Version
Author
Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • (2S,3S)-2-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylpentanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL503296 SureChEMBL
    57105-45-0 ACToR
    1939170 eMolecules
    KIHZUW CCDC
    CB7777284 ChemicalBook
    ZINC000000056769 ZINC
    J1.436.055G Nikkaji
    644226 PubChem
    The data in this table is sourced from UniChem at EBI.