ACCESSION: MSBNK-Eawag-EQ330803
RECORD_TITLE: Etodolac; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (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 288.1594
MS$FOCUSED_ION: PRECURSOR_M/Z 288.1594
MS$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$SPLASH: splash10-00di-0910000000-3903a65f3f64f26aa9b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0543 C6H7+ 1 79.0542 0.55
115.054 C9H7+ 1 115.0542 -1.97
117.0571 C8H7N+ 1 117.0573 -1.88
117.0699 C9H9+ 1 117.0699 0.03
130.0651 C9H8N+ 1 130.0651 0.03
143.073 C10H9N+ 1 143.073 0.62
144.0808 C10H10N+ 1 144.0808 0.24
145.0887 C10H11N+ 1 145.0886 0.75
145.1013 C11H13+ 1 145.1012 0.71
146.0965 C10H12N+ 1 146.0964 0.3
155.0856 C12H11+ 1 155.0855 0.73
156.0808 C11H10N+ 1 156.0808 -0.04
157.0886 C11H11N+ 1 157.0886 0.12
158.0963 C11H12N+ 1 158.0964 -0.54
160.0757 C10H10NO+ 1 160.0757 0.06
167.0728 C12H9N+ 1 167.073 -0.84
168.0809 C12H10N+ 1 168.0808 0.62
170.0962 C12H12N+ 1 170.0964 -1.03
171.1045 C12H13N+ 1 171.1043 1.69
172.1121 C12H14N+ 1 172.1121 -0.09
180.081 C13H10N+ 1 180.0808 1.36
181.0886 C13H11N+ 1 181.0886 -0.11
182.0965 C13H12N+ 1 182.0964 0.46
183.1044 C13H13N+ 1 183.1043 0.54
184.1116 C13H14N+ 1 184.1121 -2.42
185.1199 C13H15N+ 1 185.1199 -0.27
186.1278 C13H16N+ 1 186.1277 0.51
194.0967 C14H12N+ 1 194.0964 1.16
195.1042 C14H13N+ 1 195.1043 -0.11
196.112 C14H14N+ 1 196.1121 -0.34
197.1197 C14H15N+ 1 197.1199 -1.02
198.0914 C13H12NO+ 1 198.0913 0.5
198.1276 C14H16N+ 1 198.1277 -0.43
200.1434 C14H18N+ 1 200.1434 -0.08
208.0758 C14H10NO+ 1 208.0757 0.38
208.1126 C15H14N+ 1 208.1121 2.57
209.12 C15H15N+ 1 209.1199 0.52
210.1277 C15H16N+ 1 210.1277 0.02
211.0993 C14H13NO+ 1 211.0992 0.54
211.1357 C15H17N+ 1 211.1356 0.8
215.1267 C9H17N3O3+ 1 215.1264 1.06
222.1278 C16H16N+ 1 222.1277 0.42
223.0991 C15H13NO+ 1 223.0992 -0.47
224.1434 C16H18N+ 1 224.1434 0.02
225.1511 C16H19N+ 1 225.1512 -0.49
226.086 C14H12NO2+ 1 226.0863 -0.95
226.1228 C15H16NO+ 1 226.1226 0.75
226.159 C16H20N+ 1 226.159 -0.03
228.1383 C15H18NO+ 1 228.1383 -0.05
229.1418 C10H19N3O3+ 1 229.1421 -1.1
237.1146 C16H15NO+ 1 237.1148 -0.99
239.1302 C16H17NO+ 1 239.1305 -1.19
241.1098 C15H15NO2+ 1 241.1097 0.25
242.1543 C16H20NO+ 1 242.1539 1.36
252.1383 C17H18NO+ 1 252.1383 0.16
255.1249 C16H17NO2+ 1 255.1254 -2
270.1488 C17H20NO2+ 1 270.1489 -0.2
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
79.0543 722343.2 1
115.054 553382.4 1
117.0571 583121.1 1
117.0699 2255584.2 4
130.0651 2291526.8 4
143.073 52835064 107
144.0808 66013160 134
145.0887 777806.8 1
145.1013 956653 1
146.0965 545633.5 1
155.0856 705426.9 1
156.0808 1110465.4 2
157.0886 6121393 12
158.0963 2030678.6 4
160.0757 574454.4 1
167.0728 1175942.9 2
168.0809 4945060 10
170.0962 1037198.8 2
171.1045 900316.1 1
172.1121 490157184 999
180.081 2276065.2 4
181.0886 8630107 17
182.0965 14250549 29
183.1044 647080.2 1
184.1116 1050015.6 2
185.1199 552025.8 1
186.1278 746550.9 1
194.0967 2090359.4 4
195.1042 15593435 31
196.112 13411509 27
197.1197 3592433.8 7
198.0914 599578.4 1
198.1276 2069385.1 4
200.1434 2559577.2 5
208.0758 794830.4 1
208.1126 2044013.9 4
209.12 7143871 14
210.1277 38394512 78
211.0993 573683.2 1
211.1357 8128848 16
215.1267 956042.4 1
222.1278 874815.5 1
223.0991 3951037.2 8
224.1434 36450968 74
225.1511 781880.6 1
226.086 570628.6 1
226.1228 1505104.2 3
226.159 2488869 5
228.1383 9416605 19
229.1418 4339322 8
237.1146 1229109.4 2
239.1302 647987.1 1
241.1098 1454151.8 2
242.1543 506439.7 1
252.1383 7969639 16
255.1249 1004657.3 2
270.1488 5614180.5 11
//
