ACCESSION: MSBNK-Athens_Univ-AU255501
RECORD_TITLE: Dimethachlor ESA; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 5.728 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$FOCUSED_ION: BASE_PEAK 212.1504
MS$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$SPLASH: splash10-0fk9-0095000000-90f376c9c97a4337d05f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  261.0034 C12H7NO4S+ 1 261.009 -21.72
  270.079 C12H16NO4S+ 1 270.0795 -1.64
  271.0818 C11[13]CH16NO4S+ 1 271.0834 -5.75
  272.0753 C12H16NO4[34]S+ 1 272.0758 -1.84
  302.105 C13H20NO5S+ 1 302.1057 -2.09
  303.1088 C12[13]CH20NO5S+ 1 303.1096 -2.59
  304.1031 C13H20NO5[34]S+ 1 304.102 3.43
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  261.0034 304 13
  270.079 21912 999
  271.0818 3896 177
  272.0753 1112 50
  302.105 13700 624
  303.1088 2652 120
  304.1031 744 33
//