ACCESSION: MSBNK-Athens_Univ-AU255506
RECORD_TITLE: Dimethachlor ESA; LC-ESI-QTOF; MS2; CE: Ramp 21.6-32.5 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.6-32.5 eV
AC$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 5.721 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$FOCUSED_ION: BASE_PEAK 212.1511
MS$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$SPLASH: splash10-00di-0980000000-6368bd3d86cfa632d121
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  132.0807 C9H10N+ 3 132.0808 -0.34
  133.0837 C8[13]CH10N+ 1 133.0847 -7.44
  146.0967 C10H12N+ 4 146.0964 1.79
  147.1038 C10H13N+ 3 147.1043 -2.85
  148.1107 C7H16O3+ 3 148.1094 8.81
  159.1041 C11H13N+ 4 159.1043 -0.81
  174.0911 C11H12NO+ 4 174.0913 -1.28
  175.0944 C10[13]CH12NO+ 1 175.0952 -4.6
  189.1148 C12H15NO+ 3 189.1148 -0.22
  206.1163 C12H16NO2+ 4 206.1176 -5.9
  259.0826 C11H17NO4S+ 1 259.0873 -18.13
  270.0794 C12H16NO4S+ 1 270.0795 -0.17
  271.0831 C11[13]CH16NO4S+ 1 271.0834 -1.06
  272.0775 C12H16NO4[34]S+ 1 272.0758 6.42
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  132.0807 6212 294
  133.0837 904 42
  146.0967 1460 69
  147.1038 6324 299
  148.1107 1720 81
  159.1041 312 14
  174.0911 9776 462
  175.0944 1876 88
  189.1148 1608 76
  206.1163 816 38
  259.0826 336 15
  270.0794 21096 999
  271.0831 3600 170
  272.0775 1108 52
//