ACCESSION: MSBNK-Athens_Univ-AU253606
RECORD_TITLE: Ethofumesate; LC-ESI-QTOF; MS2; CE: Ramp 21.1-31.7 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.1-31.7 eV
AC$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 9.203 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$FOCUSED_ION: BASE_PEAK 334.1057
MS$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$SPLASH: splash10-03k9-0900000000-5ddb8cd696a7feacfe64
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0653 C8H9O+ 2 121.0648 4.58
  122.0688 C7[13]CH9O+ 1 122.0687 1.24
  133.0638 C9H9O+ 1 133.0648 -7.81
  134.0705 C9H10O+ 1 134.0726 -16.03
  137.0595 C8H9O2+ 1 137.0597 -1.5
  149.0955 C10H13O+ 1 149.0961 -4.19
  161.0594 C10H9O2+ 2 161.0597 -1.69
  162.0661 C10H10O2+ 1 162.0675 -9.04
  163.075 C10H11O2+ 2 163.0754 -2.37
  175.1481 C13H19+ 1 175.1481 0.02
  179.0694 C10H11O3+ 2 179.0703 -4.72
  241.0538 C11H13O4S+ 1 241.0529 3.91
  254.1103 C13H18O5+ 1 254.1149 -18.1
  259.0642 C11H15O5S+ 1 259.0635 2.83
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  121.0653 8108 999
  122.0688 832 102
  133.0638 1528 188
  134.0705 324 39
  137.0595 1544 190
  149.0955 436 53
  161.0594 6084 749
  162.0661 2956 364
  163.075 1352 166
  175.1481 340 41
  179.0694 1096 135
  241.0538 724 89
  254.1103 316 38
  259.0642 680 83
//