ACCESSION: MSBNK-Eawag-EQ330855
RECORD_TITLE: Etodolac; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-03dj-0890000000-ba74bd4789a5df9d1095
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
158.0975 C11H12N- 1 158.0975 0.11
167.0739 C12H9N- 1 167.074 -1
169.0896 C12H11N- 1 169.0897 -0.87
170.0972 C12H12N- 1 170.0975 -1.9
174.092 C11H12NO- 1 174.0924 -2.51
179.0741 C13H9N- 1 179.074 0.51
181.0898 C13H11N- 1 181.0897 0.29
182.0975 C13H12N- 1 182.0975 -0.29
183.1053 C13H13N- 1 183.1053 -0.37
184.1132 C13H14N- 1 184.1132 0.15
185.0847 C12H11NO- 1 185.0846 0.26
193.0898 C14H11N- 1 193.0897 0.37
194.0975 C14H12N- 1 194.0975 -0.12
195.105 C14H13N- 1 195.1053 -1.89
196.1132 C14H14N- 1 196.1132 -0.02
197.1209 C14H15N- 1 197.121 -0.24
198.1288 C14H16N- 1 198.1288 -0.17
208.1132 C15H14N- 1 208.1132 -0.06
209.1212 C15H15N- 1 209.121 1.11
210.1288 C15H16N- 1 210.1288 -0.01
212.1444 C15H18N- 1 212.1445 -0.2
224.1442 C16H18N- 1 224.1445 -1.17
229.1107 C14H15NO2- 1 229.1108 -0.38
242.1553 C16H20NO- 1 242.155 0.96
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
158.0975 385256.6 11
167.0739 166651.5 5
169.0896 421904.2 12
170.0972 358381.8 11
174.092 99366.9 3
179.0741 230698.7 7
181.0898 1157471.4 35
182.0975 3219606.8 99
183.1053 636121.2 19
184.1132 2936290 90
185.0847 1662918 51
193.0898 496800.2 15
194.0975 2710220.8 83
195.105 473024.7 14
196.1132 5553611.5 170
197.1209 19405916 597
198.1288 1641048.1 50
208.1132 1876232.8 57
209.1212 121244.2 3
210.1288 4881569.5 150
212.1444 32465578 999
224.1442 150318.5 4
229.1107 5791135 178
242.1553 356367.4 10
//
