ACCESSION: MSBNK-Athens_Univ-AU204305
RECORD_TITLE: Dimethachlor-ESA; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 302.1056
MS$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$SPLASH: splash10-001i-0900000000-4d4d6384680418c6a52e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.057 C8H7N+ 2 117.0573 -2.57
  118.0618 C5H10O3+ 1 118.0624 -5.85
  130.064 C9H8N+ 3 130.0651 -8.83
  131.072 C9H9N+ 3 131.073 -7.27
  132.08 C9H10N+ 3 132.0808 -5.53
  133.0836 C8[13]CH10N+ 1 133.0847 -7.9
  134.0963 C9H12N+ 3 134.0964 -0.88
  144.0791 C7H12O3+ 3 144.0781 6.73
  145.0889 C10H11N+ 2 145.0886 2.24
  146.0955 C10H12N+ 3 146.0964 -6.32
  147.0986 C5H13N3O2+ 1 147.1002 -11.27
  148.1118 C10H14N+ 3 148.1121 -2.09
  158.0958 C11H12N+ 3 158.0964 -4.2
  159.1005 C8H15O3+ 1 159.1016 -6.97
  174.0905 C11H12NO+ 3 174.0913 -4.72
  175.0939 C10[13]CH12NO+ 1 175.0945 -3.43
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  117.057 2628 152
  118.0618 516 30
  130.064 2156 125
  131.072 5200 302
  132.08 17160 999
  133.0836 1868 108
  134.0963 324 18
  144.0791 1260 73
  145.0889 464 27
  146.0955 10736 625
  147.0986 1840 107
  148.1118 992 57
  158.0958 1056 61
  159.1005 528 30
  174.0905 6988 406
  175.0939 1020 59
//