ACCESSION: MSBNK-Eawag-EQ330801
RECORD_TITLE: Etodolac; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-00di-0910000000-ca92c4a042f65a5a6c9e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  143.0731 C10H9N+ 1 143.073 0.83
  144.0809 C10H10N+ 1 144.0808 1.07
  156.0806 C11H10N+ 1 156.0808 -1.32
  172.1121 C12H14N+ 1 172.1121 0.37
  210.1278 C15H16N+ 1 210.1277 0.59
  224.1431 C16H18N+ 1 224.1434 -1.19
  228.1384 C15H18NO+ 1 228.1383 0.52
  229.1418 C10H19N3O3+ 1 229.1421 -1.45
  252.1384 C17H18NO+ 1 252.1383 0.28
  270.1489 C17H20NO2+ 1 270.1489 0.13
  288.1594 C17H22NO3+ 1 288.1594 -0.14
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  143.0731 2444512.5 3
  144.0809 949902.6 1
  156.0806 645738.1 1
  172.1121 626913600 999
  210.1278 5029337 8
  224.1431 2489341.2 3
  228.1384 6059018 9
  229.1418 4286326 6
  252.1384 3446668 5
  270.1489 67682184 107
  288.1594 43536568 69
//