MassBank Record: MSBNK-Keio_Univ-KO000740
ACCESSION: MSBNK-Keio_Univ-KO000740
RECORD_TITLE: Etodolac; LC-ESI-QQ; MS2; CE:20 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 286
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000f-0090000000-0d0a55600dd433d684b1
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
59.100 272277.5 2
59.900 49505.0 1
97.400 39604.0 1
111.100 59406.0 1
130.100 34653.5 1
135.400 59406.0 1
136.000 59406.0 1
149.400 282178.5 2
154.500 84158.5 1
174.300 24752.5 1
185.200 24752.5 1
212.400 10806941.5 75
226.300 544555.0 4
238.100 69307.0 1
241.500 94059.5 1
242.300 144267471.0 999
253.300 2559408.5 18
256.100 108911.0 1
268.100 24752.5 1
286.300 139024891.5 963
//