MassBank Record: MSBNK-Univ_Connecticut-CO000189
ACCESSION: MSBNK-Univ_Connecticut-CO000189
RECORD_TITLE: Etodolac; 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$NAME: Etodolac
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H21NO3
CH$EXACT_MASS: 287.15214
CH$SMILES: [H]OC(=O)C([H])([H])C(O3)(C([H])([H])C([H])([H])[H])c(n([H])1)c(C([H])([H])C([H])([H])3)c(c([H])2)c(c(c([H])c([H])2)C([H])([H])C([H])([H])[H])1
CH$IUPAC: InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)
CH$LINK: PUBCHEM
CID:3308
CH$LINK: INCHIKEY
NNYBQONXHNTVIJ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9020615
AC$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 288.16008
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-0900000000-a45c507a9469f25641f1
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
57.0359 104.103 10
115.0553 298.814 30
116.0614 247.454 25
117.0667 1150.272 115
118.0647 124.123 12
127.0568 101.434 10
129.0676 139.545 14
130.0667 474.098 47
142.0655 311.073 31
143.0735 10000 999
144.081 4030.648 403
145.072 349.184 35
154.0671 202.076 20
155.0769 133.861 13
156.0817 907.563 91
157.089 1177.954 118
158.0948 332.625 33
167.0733 675.729 68
168.0792 507.662 51
169.0905 107.464 11
170.0968 242.709 24
171.106 394.315 39
172.112 1890.756 189
180.0821 1885.813 188
181.088 1089.965 109
182.0952 619.871 62
184.1122 110.628 11
194.0965 1090.954 109
195.1062 560.059 56
196.1109 515.077 51
198.0886 191.498 19
208.1115 339.644 34
209.118 300.544 30
210.1266 421.206 42
212.1043 190.657 19
228.1385 121.849 12
//