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Indometacin ME MS3_1
SpectraBase Compound ID H3HfEc2Yfna
InChI InChI=1S/C18H15ClNO2/c1-11-12(2)20(17-9-8-15(22-3)10-16(11)17)18(21)13-4-6-14(19)7-5-13/h4-10H,1H2,2-3H3/q+1
InChIKey OZKJVNXCZSSOIC-UHFFFAOYSA-N
Mol Weight 312.78 g/mol
Molecular Formula C18H15ClNO2
Exact Mass 312.079131 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 8vF2Vj7vrwE
Name Acemetacin-M/artifact (indometacin) ME MS3_1
Comments F: ITMS + c ESI d w Full ms3 [email protected] [email protected]
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InChI InChI=1S/C18H15ClNO2/c1-11-12(2)20(17-9-8-15(22-3)10-16(11)17)18(21)13-4-6-14(19)7-5-13/h4-10H,1H2,2-3H3/q+1
InChIKey OZKJVNXCZSSOIC-UHFFFAOYSA-N
Ion Polarity P
Ionization Type ESI
SMILES C1(=CC=C2C(=C1)C(=C(C)N2C(C=1C=CC(=CC1)Cl)=O)[CH2+])OC
Sample Comments The MWW Reference Handbook and associated table are attached to Record #1, under the Attachments tab. Refer to these references for the sample preparation procedure and abbreviations, as well as other relevant information pertaining to this database.
Sample Description Analyte Type: Metabolite
Source of Spectrum Maurer/Wissenbach/Weber, Saarland University
Spectrum Type ms3
Technique ITMS