ACCESSION: MSBNK-UFZ-WANA0118237762PH
RECORD_TITLE: Dimethachlor; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0002-0900000000-bdeade6e99fbaba5e926
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9787 C2H2ClO+ 1 76.9789 -2.19
  77.0384 C6H5+ 1 77.0386 -2.29
  79.0541 C6H7+ 1 79.0542 -2.09
  91.0541 C7H7+ 1 91.0542 -1.66
  93.0697 C7H9+ 1 93.0699 -1.72
  95.0488 C6H7O+ 1 95.0491 -3.94
  103.0541 C8H7+ 1 103.0542 -1.11
  105.0697 C8H9+ 1 105.0699 -1.46
  106.0775 C8H10+ 1 106.0777 -1.74
  107.0728 C7H9N+ 1 107.073 -1.7
  107.0854 C8H11+ 1 107.0855 -1.01
  116.0618 C9H8+ 1 116.0621 -1.91
  117.0571 C8H7N+ 1 117.0573 -2.06
  118.065 C8H8N+ 1 118.0651 -1.27
  119.0729 C8H9N+ 1 119.073 -0.5
  119.0854 C9H11+ 1 119.0855 -0.84
  120.0806 C8H10N+ 1 120.0808 -1.32
  121.0646 C8H9O+ 1 121.0648 -1.39
  121.0884 C8H11N+ 1 121.0886 -1.88
  121.1011 C9H13+ 1 121.1012 -1.02
  122.0962 C8H12N+ 1 122.0964 -1.8
  123.0804 C8H11O+ 2 123.0804 -0.5
  129.0697 C10H9+ 1 129.0699 -1.27
  130.0652 C9H8N+ 1 130.0651 0.41
  131.0728 C9H9N+ 1 131.073 -1.22
  131.0853 C10H11+ 1 131.0855 -1.36
  132.0806 C9H10N+ 1 132.0808 -1.09
  133.0884 C9H11N+ 1 133.0886 -1.54
  134.0962 C9H12N+ 1 134.0964 -1.63
  144.0806 C10H10N+ 1 144.0808 -0.94
  145.0883 C10H11N+ 1 145.0886 -1.99
  146.0963 C10H12N+ 1 146.0964 -0.62
  147.0678 C9H9NO+ 1 147.0679 -0.35
  147.1042 C10H13N+ 1 147.1043 -0.41
  148.1119 C10H14N+ 1 148.1121 -1.44
  153.0464 C9H10Cl+ 1 153.0466 -0.81
  160.075 C10H10NO+ 1 160.0757 -4.41
  174.091 C11H12NO+ 1 174.0913 -1.73
  198.068 C10H13ClNO+ 2 198.068 0.06
  224.0833 C12H15ClNO+ 1 224.0837 -1.48
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  76.9787 189715.2 78
  77.0384 30112.5 12
  79.0541 145427.6 60
  91.0541 57661.7 23
  93.0697 16352.1 6
  95.0488 4398.9 1
  103.0541 80246.9 33
  105.0697 732836.7 303
  106.0775 35971 14
  107.0728 6083.7 2
  107.0854 33528.4 13
  116.0618 17179.6 7
  117.0571 15831.6 6
  118.065 128492.6 53
  119.0729 6613.9 2
  119.0854 56777.8 23
  120.0806 66420 27
  121.0646 54970.3 22
  121.0884 4708.9 1
  121.1011 15282.1 6
  122.0962 17343.3 7
  123.0804 12345.9 5
  129.0697 13199.7 5
  130.0652 14394.6 5
  131.0728 80224.3 33
  131.0853 65803.5 27
  132.0806 552467.6 228
  133.0884 249382.1 103
  134.0962 24263.3 10
  144.0806 29984.5 12
  145.0883 7607.6 3
  146.0963 117147 48
  147.0678 10228.7 4
  147.1042 41481.8 17
  148.1119 2415396.8 999
  153.0464 10357.8 4
  160.075 7754.2 3
  174.091 60345.6 24
  198.068 11845.1 4
  224.0833 243032 100
//