ACCESSION: MSBNK-Athens_Univ-AU204302
RECORD_TITLE: Dimethachlor-ESA; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 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$FOCUSED_ION: BASE_PEAK 302.1052
MS$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$SPLASH: splash10-00di-0190000000-7989f9840469f801de9d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.08 C9H10N+ 3 132.0808 -5.78
  133.0854 C6H13O3+ 1 133.0859 -3.78
  146.0957 C10H12N+ 3 146.0964 -4.68
  147.1032 C10H13N+ 3 147.1043 -7.17
  148.1088 C7H16O3+ 1 148.1094 -3.94
  174.0907 C11H12NO+ 3 174.0913 -3.51
  175.0938 C10[13]CH12NO+ 1 175.0945 -4
  189.114 C12H15NO+ 2 189.1148 -4.16
  190.1186 C9H18O4+ 1 190.12 -7
  206.1162 C12H16NO2+ 3 206.1176 -6.44
  270.079 C12H16NO4S+ 1 270.0795 -1.78
  271.0815 C11[13]CH16NO4S+ 1 271.0825 -3.69
  272.0744 C12H16NO4[34]S+ 1 272.0758 -5.23
  302.1061 C13H20NO5S+ 1 302.1057 1.52
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  132.08 908 17
  133.0854 468 8
  146.0957 316 6
  147.1032 3016 57
  148.1088 1244 23
  174.0907 3452 66
  175.0938 508 9
  189.114 1736 33
  190.1186 428 8
  206.1162 772 14
  270.079 52180 999
  271.0815 7088 135
  272.0744 2192 41
  302.1061 600 11
//