ACCESSION: MSBNK-Athens_Univ-AU204303
RECORD_TITLE: Dimethachlor-ESA; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.04
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2043

CH$NAME: Dimethachlor-ESA
CH$NAME: 2-[N-(2-methoxyethyl)-2,6-dimethylanilino]-2-oxoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₉NO₅S
CH$EXACT_MASS: 301.0983937
CH$SMILES: COCCN(C(=O)CS(O)(=O)=O)c1c(C)cccc1C
CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)
CH$LINK: CHEBI 83484
CH$LINK: PUBCHEM CID:86290104
CH$LINK: INCHIKEY RVSCDWJKJDBFRS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28290251
CH$LINK: COMPTOX DTXSID20891457

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 5.3 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$FOCUSED_ION: BASE_PEAK 150.1113
MS$FOCUSED_ION: PRECURSOR_M/Z 302.1057
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-00di-0930000000-b361dc457ab209fa691c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0558 C5H9O3+ 3 117.0546 10.07
  131.0712 C6H11O3+ 3 131.0703 6.93
  132.0794 C6H12O3+ 3 132.0781 10.1
  133.0839 C5[13]CH12O3+ 1 133.0815 18.03
  146.0943 C7H14O3+ 3 146.0937 3.68
  148.1101 C7H16O3+ 3 148.1094 4.93
  149.1148 C7H17O3+ 1 149.1172 -16.11
  159.1032 C11H13N+ 3 159.1043 -6.51
  174.0902 C11H12NO+ 3 174.0913 -6.54
  175.0941 C10[13]CH12NO+ 1 175.0952 -6.53
  189.1141 C12H15NO+ 2 189.1148 -4
  190.1209 C9H18O4+ 2 190.12 4.76
  206.1174 C12H16NO2+ 3 206.1176 -0.82
  252.0682 C12H14NO3S+ 1 252.0689 -2.72
  270.0787 C12H16NO4S+ 1 270.0795 -2.67
  271.0807 C11[13]CH16NO4S+ 1 271.0825 -6.64
  272.0749 C12H16NO4[34]S+ 1 272.0779 -11.03
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  117.0558 376 24
  131.0712 324 20
  132.0794 8708 562
  133.0839 1240 80
  146.0943 2728 176
  148.1101 3340 215
  149.1148 336 21
  159.1032 596 38
  174.0902 15452 999
  175.0941 2044 132
  189.1141 1304 84
  190.1209 392 25
  206.1174 1024 66
  252.0682 356 23
  270.0787 10636 687
  271.0807 1968 127
  272.0749 616 39
//