ACCESSION: MSBNK-Athens_Univ-AU255903
RECORD_TITLE: Dimethachlor CGA369873; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.369 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$FOCUSED_ION: BASE_PEAK 276.0819
MS$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$SPLASH: splash10-016r-0900000000-c6141ee25287011e19a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0642 C8H9O+ 1 121.0648 -5.06
  126.0356 C3H10O3S+ 3 126.0345 8.35
  127.0118 C5H5NOS+ 1 127.0086 24.99
  135.1029 C9H13N+ 1 135.1043 -10.33
  137.0284 C7H7NS+ 3 137.0294 -7.16
  138.0359 C7H8NS+ 3 138.0372 -9.11
  150.0352 C5H10O3S+ 2 150.0345 4.84
  152.0517 C8H10NS+ 2 152.0528 -7.42
  153.0228 C4H9O4S+ 3 153.0216 7.84
  167.0756 C9H13NS+ 1 167.0763 -4.13
  168.0831 C9H14NS+ 1 168.0841 -6.25
  169.084 C8[13]CH14NS+ 1 169.0881 -24.14
  203.0169 C10H5NO4+ 1 203.0213 -21.77
  227.0383 C10H11O4S+ 1 227.0373 4.49
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  121.0642 460 107
  126.0356 1128 263
  127.0118 3000 701
  135.1029 508 118
  137.0284 468 109
  138.0359 532 124
  150.0352 512 119
  152.0517 1012 236
  153.0228 364 85
  167.0756 568 132
  168.0831 4272 999
  169.084 416 97
  203.0169 456 106
  227.0383 300 70
//