ACCESSION: MSBNK-Athens_Univ-AU253605
RECORD_TITLE: Ethofumesate; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2536

CH$NAME: Ethofumesate
CH$NAME: (2-ethoxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₈O₅S
CH$EXACT_MASS: 286.0874947
CH$SMILES: CCOC1OC2=CC=C(OS(C)(=O)=O)C=C2C1(C)C
CH$IUPAC: InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3
CH$LINK: CAS 26225-79-6
CH$LINK: CHEBI 83768
CH$LINK: KEGG C18829
CH$LINK: PUBCHEM CID:33360
CH$LINK: INCHIKEY IRCMYGHHKLLGHV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 30816
CH$LINK: COMPTOX DTXSID8034580

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.174 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 334.1055
MS$FOCUSED_ION: PRECURSOR_M/Z 287.0948
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0089-0900000000-288e2b18ea2e7c4c7b3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0529 C9H7+ 1 115.0542 -11.39
  121.0645 C8H9O+ 1 121.0648 -2.59
  123.0438 C7H7O2+ 1 123.0441 -1.92
  133.0642 C9H9O+ 1 133.0648 -4.39
  134.0707 C9H10O+ 1 134.0726 -14.07
  137.0581 C8H9O2+ 1 137.0597 -11.86
  145.0654 C10H9O+ 2 145.0648 4.47
  147.0445 C9H7O2+ 2 147.0441 3.18
  161.0582 C10H9O2+ 1 161.0597 -9.38
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  115.0529 764 662
  121.0645 884 766
  123.0438 332 287
  133.0642 912 790
  134.0707 1152 999
  137.0581 600 520
  145.0654 340 294
  147.0445 360 312
  161.0582 380 329
//