ACCESSION: MSBNK-UFZ-WANA011825AF82PH
RECORD_TITLE: Dimethachlor; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0532-1900000000-e9452b7ae5e614cdb3c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9787 C2H2ClO+ 1 76.9789 -1.8
  77.0384 C6H5+ 1 77.0386 -1.9
  79.0541 C6H7+ 1 79.0542 -1.8
  91.0541 C7H7+ 1 91.0542 -1.41
  93.0698 C7H9+ 1 93.0699 -1.23
  95.049 C6H7O+ 1 95.0491 -1.37
  103.0541 C8H7+ 1 103.0542 -0.82
  105.0698 C8H9+ 1 105.0699 -1.17
  106.0776 C8H10+ 1 106.0777 -0.87
  107.0728 C7H9N+ 1 107.073 -1.41
  107.0853 C8H11+ 1 107.0855 -2.01
  116.0619 C9H8+ 1 116.0621 -1.71
  117.0572 C8H7N+ 1 117.0573 -1.22
  118.065 C8H8N+ 1 118.0651 -1.01
  119.0726 C8H9N+ 1 119.073 -3.19
  119.0854 C9H11+ 1 119.0855 -0.84
  120.0807 C8H10N+ 1 120.0808 -1
  121.0646 C8H9O+ 1 121.0648 -1.51
  121.0884 C8H11N+ 1 121.0886 -1.69
  121.1011 C9H13+ 1 121.1012 -0.77
  122.0964 C8H12N+ 1 122.0964 -0.11
  123.0805 C8H11O+ 2 123.0804 0.12
  129.0696 C10H9+ 1 129.0699 -2.21
  130.065 C9H8N+ 1 130.0651 -0.88
  131.0728 C9H9N+ 1 131.073 -1.11
  131.0854 C10H11+ 1 131.0855 -0.78
  132.0807 C9H10N+ 1 132.0808 -0.86
  133.0884 C9H11N+ 1 133.0886 -1.31
  134.0963 C9H12N+ 1 134.0964 -0.84
  144.0807 C10H10N+ 1 144.0808 -0.2
  145.089 C10H11N+ 1 145.0886 2.74
  146.0964 C10H12N+ 1 146.0964 -0.52
  147.0678 C9H9NO+ 1 147.0679 -0.45
  147.1043 C10H13N+ 1 147.1043 0.52
  148.1119 C10H14N+ 1 148.1121 -1.03
  153.0461 C9H10Cl+ 1 153.0466 -2.71
  160.0757 C10H10NO+ 1 160.0757 -0.12
  174.0912 C11H12NO+ 1 174.0913 -1.03
  198.068 C10H13ClNO+ 2 198.068 0.06
  224.0833 C12H15ClNO+ 1 224.0837 -1.69
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  76.9787 99371.4 110
  77.0384 51721.6 57
  79.0541 178811.3 198
  91.0541 60745 67
  93.0698 15818.2 17
  95.049 10291.5 11
  103.0541 106947.7 118
  105.0698 601404.5 667
  106.0776 34160.2 37
  107.0728 11851.8 13
  107.0853 21905.7 24
  116.0619 15368.5 17
  117.0572 33830.6 37
  118.065 128805.5 142
  119.0726 7168.9 7
  119.0854 38018.5 42
  120.0807 62887.8 69
  121.0646 26041.8 28
  121.0884 7368.3 8
  121.1011 11958.5 13
  122.0964 13736.7 15
  123.0805 5667.4 6
  129.0696 8551.7 9
  130.065 16121.4 17
  131.0728 55287.6 61
  131.0854 36571 40
  132.0807 406210.7 450
  133.0884 189069.6 209
  134.0963 18849.2 20
  144.0807 16416.9 18
  145.089 4023 4
  146.0964 82101.7 91
  147.0678 6090.4 6
  147.1043 11764.7 13
  148.1119 900000.7 999
  153.0461 4312.9 4
  160.0757 3530.1 3
  174.0912 30355 33
  198.068 3513.4 3
  224.0833 37900.5 42
//