Dataset

Pyrophen; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000854 contains the MS2 mass spectrum of Pyrophen with the InChIkey VFMQMACUYWGDOJ-AWEZNQCLSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H17NO4/c1-11(18)17-14(8-12-6-4-3-5-7-12)15-9-13(20-2)10-16(19)21-15/h3-7,9-10,14H,8H2,1-2H3,(H,17,18)/t14-/m0/s1
SMILES CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC
InChI Key VFMQMACUYWGDOJ-AWEZNQCLSA-N
Molecular Formula C16H17NO4
Exact Mass 287.116 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-AAFC-AC000854
Version
Author
Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • N-[(1S)-1-(4-methoxy-6-oxopyran-2-yl)-2-phenylethyl]acetamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1334926 ChEMBL
    131349 PubChem
    DTXSID50156940 EPA CompTox Dashboard
    J1.246.473H Nikkaji
    52757 BindingDB
    DISQAA CCDC
    10492048 eMolecules
    70011726 NMRShiftDB
    123047054 PubChem: Thomson Pharma
    131190-56-2 ACToR
    The data in this table is sourced from UniChem at EBI.