ACCESSION: MSBNK-Eawag-EQ330852
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 286.1449
MS$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$SPLASH: splash10-0006-0090000000-66382e8a032519cc0610
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  185.0847 C12H11NO- 1 185.0846 0.2
  197.1212 C14H15N- 1 197.121 1.23
  198.129 C14H16N- 1 198.1288 0.69
  212.1445 C15H18N- 1 212.1445 -0.06
  224.144 C16H18N- 1 224.1445 -2.2
  226.1237 C15H16NO- 1 226.1237 -0.08
  242.155 C16H20NO- 1 242.155 -0.11
  286.1447 C17H20NO3- 1 286.1449 -0.55
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  185.0847 1161793 3
  197.1212 851855.1 2
  198.129 447726.4 1
  212.1445 113090504 369
  224.144 492251.1 1
  226.1237 658615.2 2
  242.155 305796960 999
  286.1447 42479704 138
//