ACCESSION: MSBNK-Athens_Univ-AU255502
RECORD_TITLE: Dimethachlor ESA; LC-ESI-QTOF; MS2; CE: 20 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 2555

CH$NAME: Dimethachlor ESA
CH$NAME: 2-[(2,6-Dimethylphenyl)(2-methoxyethyl)amino]-2-oxoethanesulfonic acid
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$SMILES: COCCN(C(=O)CS(O)(=O)=O)C1=C(C)C=CC=C1C
CH$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 5.694 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$FOCUSED_ION: BASE_PEAK 212.1503
MS$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: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-0190000000-7d828c53e4fd12da31bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.0796 C9H10N+ 3 132.0808 -8.86
  147.1035 C10H13N+ 3 147.1043 -5.26
  148.1077 C7H16O3+ 1 148.1094 -11.3
  174.0904 C8H14O4+ 4 174.0887 9.93
  175.0922 C7[13]CH14O4+ 1 175.0926 -2.14
  189.1141 C12H15NO+ 3 189.1148 -3.98
  190.1214 C12H16NO+ 3 190.1226 -6.35
  206.1185 C12H16NO2+ 3 206.1176 4.38
  259.0836 C11H17NO4S+ 1 259.0873 -14.28
  270.0795 C12H16NO4S+ 1 270.0795 0.08
  271.082 C11[13]CH16NO4S+ 1 271.0834 -5.11
  272.0768 C12H16NO4[34]S+ 1 272.0758 3.73
  302.1049 C13H20NO5S+ 1 302.1057 -2.6
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  132.0796 1092 23
  147.1035 2848 62
  148.1077 540 11
  174.0904 3864 84
  175.0922 420 9
  189.1141 1348 29
  190.1214 412 9
  206.1185 556 12
  259.0836 348 7
  270.0795 45596 999
  271.082 7036 154
  272.0768 2168 47
  302.1049 524 11
//