ACCESSION: MSBNK-Athens_Univ-AU253603
RECORD_TITLE: Ethofumesate; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.168 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$FOCUSED_ION: BASE_PEAK 334.1058
MS$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$SPLASH: splash10-03di-0900000000-00974e2c585b1e28071b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.053 C9H7+ 1 115.0542 -10.36
  121.064 C8H9O+ 1 121.0648 -6.2
  122.0672 C7[13]CH9O+ 1 122.0687 -12.03
  133.0638 C9H9O+ 1 133.0648 -7.18
  134.0716 C9H10O+ 1 134.0726 -7.24
  135.0791 C9H11O+ 1 135.0804 -10.03
  137.0591 C8H9O2+ 1 137.0597 -4.23
  138.063 C7[13]CH9O2+ 1 138.0636 -4.4
  145.064 C10H9O+ 1 145.0648 -5.34
  149.0945 C10H13O+ 1 149.0961 -10.42
  161.0586 C10H9O2+ 1 161.0597 -6.61
  162.065 C10H10O2+ 1 162.0675 -15.51
  163.0725 C10H11O2+ 1 163.0754 -17.72
  175.1483 C13H19+ 1 175.1481 1.01
  179.0699 C10H11O3+ 2 179.0703 -2.25
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  115.053 464 63
  121.064 5048 693
  122.0672 616 84
  133.0638 3788 520
  134.0716 1640 225
  135.0791 500 68
  137.0591 2304 316
  138.063 300 41
  145.064 624 85
  149.0945 640 87
  161.0586 7276 999
  162.065 3592 493
  163.0725 1448 198
  175.1483 356 48
  179.0699 1008 138
//