ACCESSION: MSBNK-Athens_Univ-AU253604
RECORD_TITLE: Ethofumesate; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.177 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$SPLASH: splash10-01q9-0900000000-5bab7affcda66cc9ebfc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0542 C9H7+ 1 115.0542 -0.41
  121.0634 C8H9O+ 1 121.0648 -11.29
  133.0634 C9H9O+ 1 133.0648 -10.53
  134.0703 C9H10O+ 1 134.0726 -17.15
  135.0803 C9H11O+ 1 135.0804 -1.09
  137.0588 C8H9O2+ 1 137.0597 -6.68
  145.0635 C10H9O+ 1 145.0648 -8.76
  147.0427 C9H7O2+ 1 147.0441 -9.02
  161.0593 C10H9O2+ 2 161.0597 -2.8
  162.065 C10H10O2+ 1 162.0675 -15.33
  163.0714 C10H11O2+ 1 163.0754 -23.97
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  115.0542 436 138
  121.0634 1724 545
  133.0634 3156 999
  134.0703 1580 500
  135.0803 796 251
  137.0588 1228 388
  145.0635 504 159
  147.0427 532 168
  161.0593 1688 534
  162.065 1048 331
  163.0714 572 181
//