Dataset

Acemetacin; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU215109 contains the MS2 mass spectrum of Acemetacin with the InChIkey FSQKKOOTNAMONP-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)
SMILES Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)OCC(=O)O
InChI Key FSQKKOOTNAMONP-UHFFFAOYSA-N
Molecular Formula C21H18ClNO6
Exact Mass 415.082 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU215109
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MetadataPublished 2016-02-26
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    Data-Source Molecule ID Data-Source
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