ACCESSION: MSBNK-Athens_Univ-AU255906
RECORD_TITLE: Dimethachlor CGA369873; LC-ESI-QTOF; MS2; CE: Ramp 19.6-29.4 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 2559

CH$NAME: Dimethachlor CGA369873
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₃NO₄S
CH$EXACT_MASS: 243.0565289
CH$SMILES: CC1=CC=CC(C)=C1NC(=O)CS(O)(=O)=O
CH$IUPAC: InChI=1S/C10H13NO4S/c1-7-4-3-5-8(2)10(7)11-9(12)6-16(13,14)15/h3-5H,6H2,1-2H3,(H,11,12)(H,13,14,15)
CH$LINK: INCHIKEY ZNKNVJGSYJFDHT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:139292176

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.6-29.4 eV
AC$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 4.442 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$FOCUSED_ION: BASE_PEAK 61.0391
MS$FOCUSED_ION: PRECURSOR_M/Z 244.0638
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$SPLASH: splash10-00di-0910000000-b4ad6b9995287a892fc6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0804 C8H10N+ 2 120.0808 -3.35
  121.0882 C8H11N+ 2 121.0886 -3.63
  122.0963 C8H12N+ 2 122.0964 -1.44
  123.0999 C7[13]CH12N+ 1 123.1003 -3.67
  134.0963 C9H12N+ 2 134.0964 -0.91
  144.0802 C10H10N+ 2 144.0808 -4.07
  145.0879 C10H11N+ 2 145.0886 -5.13
  147.0683 C9H9NO+ 3 147.0679 2.77
  148.0752 C9H10NO+ 2 148.0757 -3.14
  162.0907 C10H12NO+ 2 162.0913 -4.02
  163.0984 C10H13NO+ 1 163.0992 -4.79
  226.0524 C10H12NO3S+ 1 226.0532 -3.59
  244.0626 C10H14NO4S+ 1 244.0638 -5.01
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  120.0804 696 96
  121.0882 932 129
  122.0963 7216 999
  123.0999 820 113
  134.0963 2692 372
  144.0802 1192 165
  145.0879 424 58
  147.0683 964 133
  148.0752 1052 145
  162.0907 1388 192
  163.0984 832 115
  226.0524 1388 192
  244.0626 1140 157
//