ACCESSION: MSBNK-Athens_Univ-AU204001
RECORD_TITLE: Dimethenamid-OXA; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.06
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 2040

CH$NAME: Dimethenamid-OXA
CH$NAME: 2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₇NO₄S
CH$EXACT_MASS: 271.0878290
CH$SMILES: COCC(C)N(C(=O)C(O)=O)c1c(C)csc1C
CH$IUPAC: InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)
CH$LINK: CAS 380412-59-9
CH$LINK: CHEBI 83460
CH$LINK: PUBCHEM CID:86290064
CH$LINK: INCHIKEY HOYCASTVMCEOTP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28290255
CH$LINK: COMPTOX DTXSID4037530

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 6.2 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$FOCUSED_ION: BASE_PEAK 150.1117
MS$FOCUSED_ION: PRECURSOR_M/Z 272.0951
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$SPLASH: splash10-0006-0090000000-26ccef0b2ce0fec03e31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  168.0856 C9H14NS+ 1 168.0841 8.94
  196.0781 C10H14NOS+ 2 196.0791 -5.05
  200.1086 C10H18NOS+ 2 200.1104 -8.88
  226.0898 C11H16NO2S+ 1 226.0896 0.71
  240.0689 C11H14NO3S+ 1 240.0689 0.01
  241.0718 C10[13]CH14NO3S+ 1 241.0719 0.41
  242.0653 C11H14NO3[34]S+ 1 242.0652 0.08
  272.0953 C12H18NO4S+ 1 272.0951 0.83
  273.0984 C11[13]CH18NO4S+ 1 273.0981 1.1
  274.0944 C12H18NO4[34]S+ 1 274.0936 2.92
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  168.0856 448 5
  196.0781 1680 20
  200.1086 1836 22
  226.0898 2800 34
  240.0689 81248 999
  241.0718 10128 125
  242.0653 2864 35
  272.0953 27748 341
  273.0984 4472 55
  274.0944 1608 20
//