ACCESSION: MSBNK-Athens_Univ-AU253602
RECORD_TITLE: Ethofumesate; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.155 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$SPLASH: splash10-03k9-0910000000-0fc33d2efa9c2b1c7019
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0643 C8H9O+ 1 121.0648 -3.75
  122.0666 C7[13]CH9O+ 1 122.0687 -17.14
  133.0637 C9H9O+ 1 133.0648 -8.04
  137.0584 C8H9O2+ 1 137.0597 -9.6
  145.0648 C10H9O+ 2 145.0648 0.3
  149.0952 C10H13O+ 1 149.0961 -5.76
  161.0585 C10H9O2+ 1 161.0597 -7.66
  162.0662 C10H10O2+ 1 162.0675 -8.12
  163.073 C10H11O2+ 1 163.0754 -14.63
  175.1499 C13H19+ 1 175.1481 10.37
  179.0693 C10H11O3+ 2 179.0703 -5.69
  180.0747 C10H12O3+ 1 180.0781 -18.89
  213.0558 C13H9O3+ 2 213.0546 5.61
  230.1155 C11H18O5+ 1 230.1149 2.56
  241.0532 C11H13O4S+ 1 241.0529 1.24
  242.0541 C10[13]CH13O4S+ 1 242.0568 -11.21
  254.1144 C13H18O5+ 1 254.1149 -1.94
  259.0636 C11H15O5S+ 1 259.0635 0.37
  260.0712 C10[13]CH15O5S+ 1 260.0674 14.81
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  121.0643 12636 999
  122.0666 964 76
  133.0637 1336 105
  137.0584 1724 136
  145.0648 532 42
  149.0952 1044 82
  161.0585 9056 715
  162.0662 3300 260
  163.073 1376 108
  175.1499 428 33
  179.0693 3152 249
  180.0747 828 65
  213.0558 524 41
  230.1155 320 25
  241.0532 3084 243
  242.0541 408 32
  254.1144 608 48
  259.0636 2660 210
  260.0712 420 33
//