ACCESSION: MSBNK-Athens_Univ-AU339102
RECORD_TITLE: Dimethenamid; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.09
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3391

CH$NAME: Dimethenamid
CH$NAME: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$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$LINK: CHEMSPIDER 82842
CH$LINK: COMPTOX DTXSID4032376

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.2 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 404.2067
MS$FOCUSED_ION: PRECURSOR_M/Z 276.082
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0006-0090000000-35b455997131e867f553
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  167.0754 C9H13NS+ 3 167.0763 -5.25
  168.0829 C3H19ClNO2S+ 3 168.082 5.6
  186.0126 C11H6OS+ 3 186.0134 -4.37
  204.0235 C11H8O2S+ 3 204.024 -2.2
  244.0553 C11H15ClNOS+ 1 244.0557 -1.72
  245.0582 C10[13]CH15ClNOS+ 1 245.0587 -2.04
  246.0523 C11H15[37]ClNOS+ 1 246.0529 -2.44
  247.0549 C10[13]CH15[37]ClNOS+ 1 247.0558 -3.68
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  167.0754 3488 6
  168.0829 69940 138
  186.0126 3152 6
  204.0235 2960 5
  244.0553 502884 999
  245.0582 56948 113
  246.0523 144296 286
  247.0549 10932 22
//