ACCESSION: MSBNK-Eawag-EQ365201
RECORD_TITLE: Ethoxyquin; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3652

CH$NAME: Ethoxyquin
CH$NAME: 6-ethoxy-2,2,4-trimethyl-1H-quinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₉NO
CH$EXACT_MASS: 217.14666
CH$SMILES: CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C
CH$IUPAC: InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3
CH$LINK: CAS 91-53-2
CH$LINK: CHEBI 77323
CH$LINK: PUBCHEM CID:3293
CH$LINK: INCHIKEY DECIPOUIJURFOJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3177
CH$LINK: COMPTOX DTXSID9020582

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 7.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 218.1537
MS$FOCUSED_ION: PRECURSOR_M/Z 218.1539
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-014i-0090000000-a10faf6f2ad9a301d328
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  148.0758 C9H10NO+ 1 148.0757 0.74
  162.0912 C10H12NO+ 1 162.0913 -1.05
  176.1072 C11H14NO+ 1 176.107 1.08
  189.1147 C12H15NO+ 1 189.1148 -0.77
  190.1229 C12H16NO+ 1 190.1226 1.36
  218.1541 C14H20NO+ 1 218.1539 0.68
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  148.0758 95806.3 2
  162.0912 58626.8 1
  176.1072 265684.4 6
  189.1147 80215 2
  190.1229 182208.2 4
  218.1541 38812240 999
//