ACCESSION: MSBNK-Eawag-EQ330802
RECORD_TITLE: Etodolac; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-00di-0920000000-22f891e69de842afb76f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
143.0731 C10H9N+ 1 143.073 0.76
144.0809 C10H10N+ 1 144.0808 0.65
156.0809 C11H10N+ 1 156.0808 0.99
157.0887 C11H11N+ 1 157.0886 0.31
168.0806 C12H10N+ 1 168.0808 -1.16
172.1121 C12H14N+ 1 172.1121 0.2
181.0882 C13H11N+ 1 181.0886 -2.16
182.0966 C13H12N+ 1 182.0964 1.12
195.104 C14H13N+ 1 195.1043 -1.23
196.1122 C14H14N+ 1 196.1121 0.53
197.12 C14H15N+ 1 197.1199 0.5
198.1275 C14H16N+ 1 198.1277 -1.39
200.1432 C14H18N+ 1 200.1434 -0.83
209.1202 C15H15N+ 1 209.1199 1.24
210.1278 C15H16N+ 1 210.1277 0.16
211.1356 C15H17N+ 1 211.1356 0.14
223.0999 C15H13NO+ 1 223.0992 3.34
224.1434 C16H18N+ 1 224.1434 -0.03
226.1229 C15H16NO+ 1 226.1226 0.97
226.1589 C16H20N+ 1 226.159 -0.42
228.1384 C15H18NO+ 1 228.1383 0.3
229.1418 C10H19N3O3+ 1 229.1421 -1.37
241.1096 C15H15NO2+ 1 241.1097 -0.46
242.1541 C16H20NO+ 1 242.1539 0.86
252.1384 C17H18NO+ 1 252.1383 0.28
270.1489 C17H20NO2+ 1 270.1489 0.02
288.1594 C17H22NO3+ 1 288.1594 0.07
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
143.0731 6830137 11
144.0809 7264262.5 12
156.0809 624601.6 1
157.0887 952897.5 1
168.0806 625320.7 1
172.1121 602216640 999
181.0882 616622.8 1
182.0966 3507303.2 5
195.104 1744984.8 2
196.1122 3087040.5 5
197.12 908718 1
198.1275 744341.1 1
200.1432 836294.4 1
209.1202 728886.2 1
210.1278 31488338 52
211.1356 3519729 5
223.0999 1436310.6 2
224.1434 22184170 36
226.1229 962409.4 1
226.1589 4555095.5 7
228.1384 10168798 16
229.1418 4545069 7
241.1096 1113861.2 1
242.1541 1803334.9 2
252.1384 16845512 27
270.1489 54491724 90
288.1594 2081959.5 3
//
