ACCESSION: MSBNK-Athens_Univ-AU204304
RECORD_TITLE: Dimethachlor-ESA; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 5.3 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$SPLASH: splash10-008a-0900000000-fdea9c5b0c8243e4e6dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.057 C8H7N+ 2 117.0573 -2.24
  130.0652 C9H8N+ 2 130.0651 0.89
  131.0721 C9H9N+ 3 131.073 -6.29
  132.0799 C9H10N+ 3 132.0808 -6.48
  133.0842 C8[13]CH10N+ 1 133.0847 -3.9
  144.0792 C7H12O3+ 3 144.0781 7.7
  145.0875 C10H11N+ 3 145.0886 -7.45
  146.0956 C10H12N+ 3 146.0964 -5.5
  147.1028 C7H15O3+ 3 147.1016 8.45
  148.1103 C7H16O3+ 3 148.1094 6.18
  149.1139 C5H15N3O2+ 1 149.1159 -13.29
  158.0982 C5H18O3S+ 3 158.0971 6.64
  159.1028 C8H15O3+ 3 159.1016 7.95
  174.0903 C11H12NO+ 3 174.0913 -5.82
  175.0943 C10[13]CH12NO+ 1 175.0952 -5.49
  206.1178 C12H16NO2+ 3 206.1176 1.3
  270.078 C12H16NO4S+ 1 270.0795 -5.23
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  117.057 1220 68
  130.0652 752 42
  131.0721 1980 111
  132.0799 17756 999
  133.0842 2460 138
  144.0792 864 48
  145.0875 412 23
  146.0956 8628 485
  147.1028 3960 222
  148.1103 2284 128
  149.1139 372 20
  158.0982 504 28
  159.1028 936 52
  174.0903 16924 952
  175.0943 1684 94
  206.1178 416 23
  270.078 704 39
//