MassBank Record: MSBNK-Univ_Connecticut-CO000043
ACCESSION: MSBNK-Univ_Connecticut-CO000043
RECORD_TITLE: Amfenac; LC-ESI-QTOF; MS2; CE:30 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 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 256.09748
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-1970000000-55747a25e76472a3430a
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
57.07 217.987 22
70.0651 330.906 33
71.0852 117.844 12
77.039 408.994 41
88.0764 489.293 49
95.05 116.631 12
104.0505 692.577 69
105.034 875.089 87
132.0446 4710.921 471
144.0576 181.085 18
150.055 994.29 99
155.0861 197.859 20
160.039 412.919 41
165.0708 693.79 69
167.0738 786.581 79
180.0799 155.389 16
181.0866 138.116 14
182.0961 565.81 57
183.0801 274.804 27
192.0812 335.832 34
193.0728 174.804 17
195.0682 2576.017 257
208.0758 174.019 17
209.0838 985.724 98
210.091 10000 999
256.2629 311.42 31
//