ACCESSION: MSBNK-UFZ-WANA011813D9F1PH
RECORD_TITLE: Dimethachlor; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 255.102606496
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.973 min

MS$FOCUSED_ION: BASE_PEAK 212.0843
MS$FOCUSED_ION: PRECURSOR_M/Z 256.1099
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1247221.12
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-00dj-0590000000-f3a649a16b1246970743
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -1.18
  76.979 C2H2ClO+ 1 76.9789 2
  105.0702 C8H9+ 1 105.0699 2.91
  131.0734 C9H9N+ 1 131.073 3.42
  132.0811 C9H10N+ 1 132.0808 2.71
  134.0968 C9H12N+ 1 134.0964 2.55
  144.0807 C10H10N+ 1 144.0808 -0.43
  146.0969 C10H12N+ 1 146.0964 3.54
  147.1048 C10H13N+ 1 147.1043 3.51
  148.1124 C10H14N+ 1 148.1121 1.94
  174.0914 C11H12NO+ 1 174.0913 0.57
  198.0685 C10H13ClNO+ 2 198.068 2.29
  224.084 C12H15ClNO+ 1 224.0837 1.67
  256.1093 C13H19ClNO2+ 1 256.1099 -2.22
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  59.0491 11659.8 26
  76.979 3523 7
  105.0702 3875 8
  131.0734 1148.6 2
  132.0811 8073.8 18
  134.0968 2996.3 6
  144.0807 1442.8 3
  146.0969 3723.3 8
  147.1048 5775.9 12
  148.1124 245099.4 551
  174.0914 1479.2 3
  198.0685 3949.7 8
  224.084 444007 999
  256.1093 2420.3 5
//