MassBank Record: MSBNK-Keio_Univ-KO002864
ACCESSION: MSBNK-Keio_Univ-KO002864
RECORD_TITLE: Etodolac; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 288
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00dr-0890000000-e286df97fed2602fd759
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
72.100 34653.5 3
95.000 19802.0 2
104.200 64356.5 6
104.900 29703.0 3
107.200 39604.0 3
113.300 39604.0 3
118.200 39604.0 3
119.000 386139.0 33
120.900 14851.5 1
126.800 118812.0 10
131.900 64356.5 6
135.000 1559407.5 134
136.200 217822.0 19
138.100 306931.0 26
141.500 19802.0 2
145.400 14851.5 1
155.800 94059.5 8
156.900 133663.5 11
161.000 44554.5 4
170.000 74257.5 6
172.200 11653477.0 999
173.100 34653.5 3
182.200 29703.0 3
183.800 29703.0 3
191.200 44554.5 4
198.000 74257.5 6
199.700 19802.0 2
217.700 24752.5 2
221.000 9901.0 1
226.000 34653.5 3
228.200 133663.5 11
229.300 1242575.5 107
235.200 123762.5 11
247.300 306931.0 26
253.200 321782.5 28
253.800 19802.0 2
256.000 34653.5 3
270.600 475248.0 41
271.500 2831686.0 243
288.400 11316843.0 970
//