ACCESSION: MSBNK-Athens_Univ-AU255902
RECORD_TITLE: Dimethachlor CGA369873; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.356 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$FOCUSED_ION: BASE_PEAK 276.0818
MS$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$SPLASH: splash10-016r-0900000000-56a27a223e5395a20e39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0359 C6H8NS+ 3 126.0372 -10.34
  127.0113 C5H5NOS+ 1 127.0086 20.73
  149.0954 C10H13O+ 1 149.0961 -4.69
  167.075 C9H13NS+ 1 167.0763 -8.17
  168.0833 C9H14NS+ 1 168.0841 -5.21
  169.0865 C9H13O3+ 1 169.0859 3.7
  170.0787 C8H12NO3+ 2 170.0812 -14.26
  186.0141 C10H4NO3+ 1 186.0186 -24.29
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  126.0359 320 59
  127.0113 3624 672
  149.0954 608 112
  167.075 384 71
  168.0833 5384 999
  169.0865 976 181
  170.0787 476 88
  186.0141 516 95
//