ACCESSION: MSBNK-UFZ-WANA0118213166PH
RECORD_TITLE: Dimethachlor; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 10.310 min

MS$FOCUSED_ION: BASE_PEAK 256.1104
MS$FOCUSED_ION: PRECURSOR_M/Z 256.1099
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 32054662
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$SPLASH: splash10-0002-0910000000-55d582dd066f4a67b114
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9787 C2H2ClO+ 1 76.9789 -1.99
  77.0384 C6H5+ 1 77.0386 -1.9
  79.0541 C6H7+ 1 79.0542 -2
  91.0541 C7H7+ 1 91.0542 -0.9
  93.0699 C7H9+ 1 93.0699 0.25
  103.0541 C8H7+ 1 103.0542 -1.11
  105.0697 C8H9+ 1 105.0699 -1.24
  106.078 C8H10+ 1 106.0777 2.44
  107.073 C7H9N+ 1 107.073 0.23
  107.0854 C8H11+ 1 107.0855 -0.87
  118.065 C8H8N+ 1 118.0651 -0.95
  119.0854 C9H11+ 1 119.0855 -1.03
  120.0806 C8H10N+ 1 120.0808 -1.51
  121.0647 C8H9O+ 2 121.0648 -0.76
  121.1009 C9H13+ 1 121.1012 -2.34
  122.0962 C8H12N+ 1 122.0964 -1.49
  123.0804 C8H11O+ 2 123.0804 -0.63
  131.0728 C9H9N+ 1 131.073 -1.34
  131.0854 C10H11+ 1 131.0855 -1.13
  132.0806 C9H10N+ 1 132.0808 -0.98
  133.0884 C9H11N+ 1 133.0886 -1.2
  134.0964 C9H12N+ 1 134.0964 -0.38
  144.0807 C10H10N+ 1 144.0808 -0.42
  145.0886 C10H11N+ 1 145.0886 0.11
  146.0964 C10H12N+ 1 146.0964 -0.31
  147.0678 C9H9NO+ 1 147.0679 -0.56
  147.1043 C10H13N+ 1 147.1043 0.11
  148.1119 C10H14N+ 1 148.1121 -1.23
  153.0461 C9H10Cl+ 1 153.0466 -3.11
  160.0758 C10H10NO+ 1 160.0757 0.74
  174.0911 C11H12NO+ 1 174.0913 -1.38
  224.0834 C12H15ClNO+ 1 224.0837 -1.14
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  76.9787 257668.5 56
  77.0384 19854.7 4
  79.0541 63050.1 13
  91.0541 35605.4 7
  93.0699 8882.6 1
  103.0541 37220.8 8
  105.0697 608582.5 133
  106.078 13935.4 3
  107.073 7149.8 1
  107.0854 34208 7
  118.065 74315.3 16
  119.0854 49772.3 10
  120.0806 50121.1 10
  121.0647 60180.1 13
  121.1009 11982.2 2
  122.0962 14726.3 3
  123.0804 13740.5 3
  131.0728 82360.1 18
  131.0854 66827.3 14
  132.0806 542385.8 118
  133.0884 199167.7 43
  134.0964 27352.5 5
  144.0807 41264.9 9
  145.0886 9250.2 2
  146.0964 125803.3 27
  147.0678 12320.7 2
  147.1043 93809.9 20
  148.1119 4568579.5 999
  153.0461 9757.5 2
  160.0758 9179.4 2
  174.0911 86331.1 18
  224.0834 1166172 255
//