ACCESSION: MSBNK-Eawag-EQ330854
RECORD_TITLE: Etodolac; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-03di-0290000000-308131d28773ab2c9701
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  158.0976 C11H12N- 1 158.0975 0.8
  170.0976 C12H12N- 1 170.0975 0.16
  182.0976 C13H12N- 1 182.0975 0.59
  183.1053 C13H13N- 1 183.1053 -0.32
  184.1132 C13H14N- 1 184.1132 0.2
  185.0846 C12H11NO- 1 185.0846 -0.12
  194.0974 C14H12N- 1 194.0975 -0.43
  195.1053 C14H13N- 1 195.1053 -0.4
  196.1132 C14H14N- 1 196.1132 0.04
  197.121 C14H15N- 1 197.121 0.01
  198.1288 C14H16N- 1 198.1288 -0.07
  208.113 C15H14N- 1 208.1132 -0.64
  209.1213 C15H15N- 1 209.121 1.35
  210.1289 C15H16N- 1 210.1288 0.41
  212.1444 C15H18N- 1 212.1445 -0.25
  214.1601 C15H20N- 1 214.1601 -0.11
  224.1443 C16H18N- 1 224.1445 -0.82
  229.1107 C14H15NO2- 1 229.1108 -0.64
  242.155 C16H20NO- 1 242.155 -0.24
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  158.0976 766062 3
  170.0976 199716.4 1
  182.0976 2187443.5 11
  183.1053 635357.2 3
  184.1132 3486347.2 17
  185.0846 7309775 37
  194.0974 2690322 13
  195.1053 566126.4 2
  196.1132 4442707.5 22
  197.121 37939448 192
  198.1288 3290917.5 16
  208.113 1708871.4 8
  209.1213 241115.3 1
  210.1289 5558323 28
  212.1444 197047632 999
  214.1601 592927.8 3
  224.1443 1695670.5 8
  229.1107 9670426 49
  242.155 9840448 49
//