ACCESSION: MSBNK-Athens_Univ-AU339004
RECORD_TITLE: Dimethachlor; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.5 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$FOCUSED_ION: BASE_PEAK 256.1097
MS$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$SPLASH: splash10-0002-0900000000-4e5f80a94bdcbcd5160f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0612 C9H8+ 2 116.0621 -7.28
  117.0566 C8H7N+ 2 117.0573 -5.99
  118.0643 C8H8N+ 2 118.0651 -7.34
  119.0686 C7[13]CH8N+ 1 119.069 -3.81
  119.0849 C9H11+ 2 119.0855 -5.52
  120.0799 C8H10N+ 2 120.0808 -7.43
  121.0642 C8H9O+ 2 121.0648 -4.55
  122.0953 C2H17ClNO2+ 2 122.0942 8.42
  129.0689 C10H9+ 2 129.0699 -7.28
  130.0644 C9H8N+ 2 130.0651 -5.88
  133.0874 C3H16ClNO2+ 2 133.0864 7.2
  144.0801 C10H10N+ 2 144.0808 -4.78
  145.0859 C4H16ClNO2+ 2 145.0864 -3.67
  148.1113 C10H14N+ 2 148.1121 -5.31
  149.1143 C5H15N3O2+ 2 149.1159 -10.66
  198.0682 C10H13ClNO+ 2 198.068 0.98
  224.0825 C12H15ClNO+ 1 224.0837 -5.22
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  116.0612 1872 6
  117.0566 7468 26
  118.0643 17964 63
  119.0686 1924 6
  119.0849 4136 14
  120.0799 5424 19
  121.0642 2764 9
  122.0953 1460 5
  129.0689 2076 7
  130.0644 7164 25
  133.0874 36996 131
  144.0801 4620 16
  145.0859 1480 5
  148.1113 280712 999
  149.1143 20088 71
  198.0682 1480 5
  224.0825 24020 85
//