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MassBank Record: MSBNK-Univ_Connecticut-CO000041

Amfenac; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Univ_Connecticut-CO000041
RECORD_TITLE: Amfenac; LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Amfenac
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H13NO3
CH$EXACT_MASS: 255.08954
CH$SMILES: [H]OC(=O)C([H])([H])c(c([H])2)c(N([H])[H])c(c([H])c([H])2)C(=O)c(c([H])1)c([H])c([H])c([H])c([H])1
CH$IUPAC: InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)
CH$LINK: PUBCHEM CID:2136
CH$LINK: INCHIKEY SOYCMDCMZDHQFP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90199533

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 256.09748
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0090000000-b78d155d256d4f6e76e4
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  210.0898 818.715 82
  238.0844 2843.062 284
  256.0938 10000 999
  256.2611 4623.057 462
//

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