ACCESSION: MSBNK-Athens_Univ-AU255904
RECORD_TITLE: Dimethachlor CGA369873; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.327 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$FOCUSED_ION: BASE_PEAK 276.0816
MS$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$SPLASH: splash10-0fb9-0900000000-14ba0fbcc1550d3c0a36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0405 C7H9S+ 2 125.0419 -11.33
  126.0359 C6H8NS+ 3 126.0372 -10.35
  127.0108 C5H5NOS+ 1 127.0086 17.32
  128.0139 C2H8O4S+ 3 128.0138 0.65
  135.103 C9H13N+ 1 135.1043 -9.38
  137.0288 C7H7NS+ 3 137.0294 -4.44
  138.0357 C4H10O3S+ 3 138.0345 8.73
  150.0365 C8H8NS+ 2 150.0372 -4.92
  151.0432 C5H11O3S+ 2 151.0423 5.77
  152.0148 C4H8O4S+ 3 152.0138 6.63
  152.0513 C5H12O3S+ 2 152.0502 7.53
  153.0223 C4H9O4S+ 3 153.0216 4.74
  153.0583 C5H13O3S+ 3 153.058 1.79
  154.031 C7H8NOS+ 3 154.0321 -7.03
  168.0832 C9H14NS+ 1 168.0841 -5.49
  186.0158 C10H4NO3+ 1 186.0186 -15.06
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  125.0405 388 137
  126.0359 1780 631
  127.0108 2816 999
  128.0139 364 129
  135.103 408 144
  137.0288 508 180
  138.0357 1276 452
  150.0365 788 279
  151.0432 448 158
  152.0148 1112 394
  152.0513 1276 452
  153.0223 740 262
  153.0583 468 166
  154.031 320 113
  168.0832 1328 471
  186.0158 456 161
//