ACCESSION: MSBNK-Athens_Univ-AU255504
RECORD_TITLE: Dimethachlor ESA; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 5.714 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$FOCUSED_ION: BASE_PEAK 212.15
MS$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$SPLASH: splash10-008a-0900000000-62f26f414460abd496c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0562 C8H7N+ 3 117.0573 -9.17
  130.0636 C6H10O3+ 3 130.0624 9.05
  131.0713 C6H11O3+ 3 131.0703 8.05
  132.0793 C9H10N+ 3 132.0808 -10.96
  133.0835 C8[13]CH10N+ 1 133.0847 -8.56
  144.0801 C10H10N+ 3 144.0808 -4.67
  145.087 C7H13O3+ 3 145.0859 7.66
  146.0952 C10H12N+ 3 146.0964 -8.44
  147.1022 C7H15O3+ 3 147.1016 3.94
  148.1103 C7H16O3+ 3 148.1094 5.8
  158.0951 C8H14O3+ 3 158.0937 8.29
  159.1013 C8H15O3+ 3 159.1016 -1.77
  174.0896 C11H12NO+ 3 174.0913 -9.84
  175.0924 C10[13]CH12NO+ 1 175.0952 -15.96
  206.1152 C9H18O5+ 3 206.1149 1.69
  270.0796 C12H16NO4S+ 1 270.0795 0.46
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  117.0562 1292 92
  130.0636 636 45
  131.0713 1580 113
  132.0793 13888 999
  133.0835 2044 147
  144.0801 420 30
  145.087 416 29
  146.0952 6016 432
  147.1022 2404 172
  148.1103 1928 138
  158.0951 500 35
  159.1013 504 36
  174.0896 12640 909
  175.0924 2392 172
  206.1152 324 23
  270.0796 616 44
//