ACCESSION: MSBNK-CASMI_2016-SM839501
RECORD_TITLE: Dimethachlor; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8395

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$EXACT_MASS: 255.10261
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.522 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 256.1096
MS$FOCUSED_ION: PRECURSOR_M/Z 256.1099
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00di-0390000000-045056a25ef99f0ac2bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9789 C2H2ClO+ 1 76.9789 0.22
  79.0542 C6H7+ 1 79.0542 -0.53
  91.0542 C7H7+ 1 91.0542 0.08
  103.0543 C8H7+ 1 103.0542 0.94
  105.0698 C8H9+ 1 105.0699 -0.32
  118.065 C8H8N+ 1 118.0651 -1.25
  119.0858 C9H11+ 1 119.0855 2.21
  120.0808 C8H10N+ 1 120.0808 0.12
  121.0648 C8H9O+ 2 121.0648 -0.02
  131.0729 C9H9N+ 1 131.073 -0.54
  131.0854 C10H11+ 1 131.0855 -0.8
  132.0807 C9H10N+ 1 132.0808 -0.21
  133.0887 C9H11N+ 1 133.0886 0.47
  144.0807 C10H10N+ 1 144.0808 -0.19
  146.0964 C10H12N+ 1 146.0964 0.03
  147.1043 C10H13N+ 1 147.1043 0.06
  148.112 C10H14N+ 1 148.1121 -0.4
  174.0914 C11H12NO+ 1 174.0913 0.52
  224.0836 C12H15ClNO+ 1 224.0837 -0.18
  256.1098 C13H19ClNO2+ 1 256.1099 -0.15
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  76.9789 3283111.2 15
  79.0542 490376.7 2
  91.0542 263441.5 1
  103.0543 336596.8 1
  105.0698 2912446.5 13
  118.065 511049.9 2
  119.0858 470708.1 2
  120.0808 422889.8 2
  121.0648 633315.2 3
  131.0729 1077199.8 5
  131.0854 850474.6 4
  132.0807 3669833.8 17
  133.0887 1654857.2 7
  144.0807 514170.7 2
  146.0964 1249525.2 5
  147.1043 1069658.8 5
  148.112 66617840 318
  174.0914 708516.3 3
  224.0836 209240336 999
  256.1098 17560662 83
//