ACCESSION: MSBNK-Eawag-EQ330856
RECORD_TITLE: Etodolac; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3308
CH$NAME: Etodolac
CH$NAME: 2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H21NO3
CH$EXACT_MASS: 287.15214
CH$SMILES: CCC1=C2C(=CC=C1)C3=C(N2)C(OCC3)(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: CAS
41340-25-4
CH$LINK: KEGG
D00315
CH$LINK: PUBCHEM
CID:3308
CH$LINK: INCHIKEY
NNYBQONXHNTVIJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3192
CH$LINK: COMPTOX
DTXSID9020615
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 286.1449
MS$FOCUSED_ION: PRECURSOR_M/Z 286.1449
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-01pk-0920000000-3003d9d94ce99518b55e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
143.0739 C10H9N- 1 143.074 -1.17
144.0818 C10H10N- 1 144.0819 -0.58
158.0973 C11H12N- 1 158.0975 -1.22
167.0741 C12H9N- 1 167.074 0.07
169.0897 C12H11N- 1 169.0897 0.13
170.097 C12H12N- 1 170.0975 -2.9
174.0924 C11H12NO- 1 174.0924 -0.5
179.074 C13H9N- 1 179.074 -0.38
180.0819 C13H10N- 1 180.0819 0.15
181.0898 C13H11N- 1 181.0897 0.45
182.0975 C13H12N- 1 182.0975 -0.29
183.1054 C13H13N- 1 183.1053 0.56
184.1131 C13H14N- 1 184.1132 -0.18
185.0846 C12H11NO- 1 185.0846 -0.23
193.0896 C14H11N- 1 193.0897 -0.35
194.0975 C14H12N- 1 194.0975 -0.27
195.1057 C14H13N- 1 195.1053 1.91
196.1131 C14H14N- 1 196.1132 -0.32
197.121 C14H15N- 1 197.121 -0.09
198.1287 C14H16N- 1 198.1288 -0.52
208.1129 C15H14N- 1 208.1132 -1.41
210.1288 C15H16N- 1 210.1288 -0.16
211.0636 C13H9NO2- 1 211.0639 -1.17
212.1445 C15H18N- 1 212.1445 -0.11
213.0787 C13H11NO2- 1 213.0795 -3.98
229.1105 C14H15NO2- 1 229.1108 -1.25
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
143.0739 132582.6 20
144.0818 91161 14
158.0973 167994.5 26
166.066 104972.2656 16
167.0741 1440311.2 227
169.0897 851767.6 134
170.097 121238.6 19
174.0924 87603.2 13
179.074 1340100.6 211
180.0819 506037.4 79
181.0898 3255933.5 513
182.0975 4441239.5 700
183.1054 376865.7 59
184.1131 2273519.2 358
185.0846 496670.8 78
193.0896 1211812.1 191
194.0975 3566624.8 562
195.1057 623755.6 98
196.1131 6332918 999
197.121 3966953.5 625
198.1287 695275.5 109
207.1059 125556.0859 19
208.1129 1458666.5 230
210.1288 1886612.9 297
211.0636 127238.2 20
212.1445 3756705.8 592
213.0787 96390.7 15
227.0953 148074.9219 23
229.1105 1592415.6 251
//
