MassBank Record: MSBNK-Univ_Connecticut-CO000044
ACCESSION: MSBNK-Univ_Connecticut-CO000044
RECORD_TITLE: Amfenac; LC-ESI-QTOF; MS2; CE:40 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 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 256.09748
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0gc1-1900000000-dbc936c5d6ed98c0653d
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
57.0697 334.934 33
68.0131 115.459 12
70.0653 536.9 54
77.0391 6445.415 644
78.0348 196.376 20
88.0764 306.769 31
91.054 194.956 19
95.0499 1572.271 157
96.0462 173.865 17
104.0502 7901.747 789
105.0344 3087.336 308
115.0562 475.109 47
116.0611 144.127 14
118.0663 112.402 11
120.0448 124.214 12
128.063 308.952 31
129.0691 200.764 20
132.0448 10000 999
139.0554 218.144 22
140.0596 219.651 22
141.07 373.144 37
144.0576 487.773 49
145.0663 183.057 18
150.0553 1671.179 167
152.0623 778.821 78
153.0705 685.153 68
154.0737 415.721 42
155.086 772.707 77
160.0404 166.55 17
164.0619 290.393 29
165.0707 4449.782 445
166.0685 893.013 89
167.0739 8840.611 883
168.0591 186.397 19
177.0564 182.86 18
179.0753 138.122 14
180.0814 2644.105 264
181.0879 783.406 78
182.0961 817.904 82
183.0774 478.821 48
190.0662 349.563 35
191.0736 407.205 41
192.0809 341.266 34
193.083 415.939 42
194.0654 214.039 21
195.0685 8384.279 838
208.0759 1224.672 122
209.0839 2096.07 209
210.0916 2569.869 257
//
system version 2.2.6-SNAPSHOT