MassBank Record: MSBNK-Keio_Univ-KO008956
ACCESSION: MSBNK-Keio_Univ-KO008956
RECORD_TITLE: Etodolac; LC-ESI-IT; MS2; m/z: 288; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID E034
CH$NAME: Etodolac
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H21NO3
CH$EXACT_MASS: 287.15214
CH$SMILES: CCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O
CH$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$LINK: KEGG
C06991
CH$LINK: INCHIKEY
NNYBQONXHNTVIJ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9020615
AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70
MS$FOCUSED_ION: PRECURSOR_M/Z 288
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-00di-0930000000-16f06e354549b4eacb4c
PK$ANNOTATION: m/z struct. num formula mass
172.1 1 1 C12H14N 172.11262
270.2 0 1 C17H20NO2 270.1494
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
88.2 21.78 1
115.0 64.15 1
117.1 316.93 1
130.1 39.59 1
143.1 1797.00 3
144.1 3150.83 5
157.2 91.57 1
158.1 218.54 1
171.1 53.57 1
172.1 583459.41 999
172.9 224.77 1
174.0 318.66 1
175.1 139.62 1
176.2 27.90 1
181.1 18.98 1
182.0 483.86 1
184.0 209.97 1
185.9 140.79 1
188.1 297.33 1
189.1 105.57 1
195.1 34.12 1
196.2 292.80 1
198.2 508.42 1
199.0 136.79 1
200.2 466.83 1
204.1 61.10 1
209.2 164.31 1
210.1 12687.31 22
211.3 209.14 1
214.0 276.09 1
215.1 383.70 1
216.1 177.40 1
217.9 95.13 1
222.2 55.78 1
224.1 5274.46 9
226.2 1094.19 2
227.3 84.66 1
228.1 10494.47 18
229.2 1108.59 2
230.9 154.58 1
232.0 608.31 1
234.1 32.00 1
238.0 75.47 1
242.1 524.19 1
243.0 1272.01 2
244.2 1028.36 2
245.2 168.62 1
246.2 641.21 1
252.2 4775.96 8
253.0 214.48 1
254.2 218.74 1
255.3 71.98 1
256.2 16224.02 28
258.2 2809.34 5
259.0 1013.70 2
260.2 751.93 1
269.3 278.22 1
270.2 140208.99 240
271.2 156.10 1
274.1 710.72 1
288.2 3813.42 7
289.1 200.67 1
292.9 100.15 1
//