ACCESSION: MSBNK-Eawag-EQ00025403
RECORD_TITLE: Dimethenamid; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 254
CH$NAME: Dimethenamid
CH$NAME: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H18ClNO2S
CH$EXACT_MASS: 275.0746775
CH$SMILES: COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C
CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
CH$LINK: CAS 87674-68-8
CH$LINK: CHEBI 83638
CH$LINK: KEGG C18499
CH$LINK: PUBCHEM CID:91744
CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82842
AC$INSTRUMENT: Q Exactive Plus
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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.898 min
MS$FOCUSED_ION: BASE_PEAK 276.0821
MS$FOCUSED_ION: PRECURSOR_M/Z 276.082
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 856186615
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-00kf-0970000000-3f8d1b6c9d419b09fb4d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0648 C4H9O+ 1 73.0648 -0.05
  76.9788 C2H2ClO+ 1 76.9789 -0.7
  111.0264 C6H7S+ 1 111.0263 0.49
  125.0423 C7H9S+ 1 125.0419 2.55
  126.0371 C6H8NS+ 1 126.0372 -0.62
  127.0575 C7H11S+ 1 127.0576 -0.44
  128.0528 C6H10NS+ 1 128.0528 -0.33
  135.1046 C9H13N+ 1 135.1043 2.29
  138.037 C7H8NS+ 1 138.0372 -1.47
  151.0576 C9H11S+ 1 151.0576 0.01
  152.0529 C8H10NS+ 1 152.0528 0.55
  153.0242 C7H7NOS+ 1 153.0243 -0.37
  166.0681 C9H12NS+ 1 166.0685 -2.19
  167.0764 C9H13NS+ 1 167.0763 0.67
  168.0842 C9H14NS+ 1 168.0841 0.23
  186.0139 C8H9ClNS+ 2 186.0139 0.33
  203.0166 C8H10ClNOS+ 2 203.0166 -0.14
  204.0246 C8H11ClNOS+ 2 204.0244 0.64
  244.0558 C11H15ClNOS+ 1 244.0557 0.21
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  73.0648 6027936.5 44
  76.9788 3483419 25
  111.0264 17311200 128
  125.0423 1811687.6 13
  126.0371 4540829 33
  127.0575 1403508.8 10
  128.0528 1675750.9 12
  135.1046 2166419.8 16
  138.037 2304917.5 17
  151.0576 6052672 44
  152.0529 2482409.8 18
  153.0242 1883872.9 13
  166.0681 2184225 16
  167.0764 8663860 64
  168.0842 117480912 871
  186.0139 5744432.5 42
  203.0166 4725640.5 35
  204.0246 2323640 17
  244.0558 134632192 999
//
