ACCESSION: MSBNK-Athens_Univ-AU253601
RECORD_TITLE: Ethofumesate; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 9.191 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$FOCUSED_ION: BASE_PEAK 334.1062
MS$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$SPLASH: splash10-0a4r-0290000000-48ba852c4ff99204eace
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0641 C8H9O+ 1 121.0648 -6.05
  122.0683 C7[13]CH9O+ 1 122.0687 -2.99
  149.0945 C10H13O+ 1 149.0961 -10.91
  161.0592 C10H9O2+ 2 161.0597 -2.96
  163.0745 C10H11O2+ 1 163.0754 -5.03
  179.0692 C10H11O3+ 2 179.0703 -5.88
  241.0526 C11H13O4S+ 1 241.0529 -1.22
  242.0545 C10[13]CH13O4S+ 1 242.0568 -9.62
  259.0632 C11H15O5S+ 1 259.0635 -1.23
  260.0669 C10[13]CH15O5S+ 1 260.0674 -1.97
  261.0599 C11H15O5[34]S+ 1 261.0598 0.35
  285.0772 C13H17O5S+ 1 285.0791 -6.67
  287.0944 C13H19O5S+ 1 287.0948 -1.46
  288.0965 C12[13]CH19O5S+ 1 288.0987 -7.64
  289.0922 C13H19O5[34]S+ 1 289.0911 3.79
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  121.0641 4580 293
  122.0683 520 33
  149.0945 688 44
  161.0592 1000 64
  163.0745 1188 76
  179.0692 676 43
  241.0526 2444 156
  242.0545 372 23
  259.0632 15568 999
  260.0669 2244 143
  261.0599 584 37
  285.0772 404 25
  287.0944 8124 521
  288.0965 1392 89
  289.0922 436 27
//