ACCESSION: MSBNK-Athens_Univ-AU339001
RECORD_TITLE: Dimethachlor; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.09
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 3390

CH$NAME: Dimethachlor
CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₈ClNO₂
CH$EXACT_MASS: 255.1026065
CH$SMILES: COCCN(C(=O)CCl)C1=C(C)C=CC=C1C
CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
CH$LINK: CAS 55353-08-7
CH$LINK: CHEBI 81911
CH$LINK: KEGG C18718
CH$LINK: PUBCHEM CID:39722
CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 36319
CH$LINK: COMPTOX DTXSID3058111

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 8.4 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$FOCUSED_ION: BASE_PEAK 256.1099
MS$FOCUSED_ION: PRECURSOR_M/Z 256.1099
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$SPLASH: splash10-05fr-0090000000-6ce89940ba5dd4ad653e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  148.1115 C10H14N+ 2 148.1121 -4.18
  224.0837 C12H15ClNO+ 1 224.0837 0.05
  225.0866 C11[13]CH15ClNO+ 1 225.0869 -1.33
  226.0807 C12H15[37]ClNO+ 1 226.081 -1.33
  227.0836 C11[13]CH15[37]ClNO+ 1 227.0841 -2.2
  256.11 C13H19ClNO2+ 1 256.1099 0.27
  257.113 C12[13]CH19ClNO2+ 1 257.1131 -0.39
  258.1072 C13H19[37]ClNO2+ 1 258.1073 -0.39
  259.1101 C12[13]CH19[37]ClNO2+ 1 259.1104 -1.16
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  148.1115 4132 5
  224.0837 773264 999
  225.0866 99216 128
  226.0807 190952 246
  227.0836 15140 20
  256.11 526640 680
  257.113 51936 67
  258.1072 104616 135
  259.1101 8880 11
//