ACCESSION: MSBNK-Athens_Univ-AU264502
RECORD_TITLE: Dimethenamid-OA; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2645

CH$NAME: Dimethenamid-OA
CH$NAME: [(2,4-Dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino](oxo)acetic acid
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$SMILES: COCC(C)N(C(=O)C(O)=O)C1=C(C)SC=C1C
CH$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$LINK: CHEBI 83460
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 6.496 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$FOCUSED_ION: BASE_PEAK 272.0943
MS$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: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0006-0390000000-0b70077625a1c391e503
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.0262 C6H7S+ 1 111.0263 -1.25
  126.0363 C6H8NS+ 3 126.0372 -7.44
  128.0519 C6H10NS+ 3 128.0528 -7.52
  138.0368 C10H4N+ 3 138.0338 21.68
  139.0232 C7H7OS+ 2 139.0212 14.31
  139.0387 C9[13]CH4N+ 1 139.0377 6.85
  152.0528 C8H10NS+ 3 152.0528 -0.06
  154.0305 C4H10O4S+ 3 154.0294 7.04
  166.0672 C9H12NS+ 3 166.0685 -7.67
  167.0751 C9H13NS+ 3 167.0763 -7.34
  168.0832 C9H14NS+ 3 168.0841 -5.57
  169.087 C8[13]CH14NS+ 1 169.0881 -6.42
  194.0605 C7H14O4S+ 3 194.0607 -0.97
  196.0772 C10H14NOS+ 3 196.0791 -9.28
  197.0807 C9[13]CH14NOS+ 1 197.083 -11.74
  198.0933 C7H18O4S+ 3 198.092 6.31
  200.1043 C10H16O4+ 1 200.1043 0.09
  212.0734 C10H14NO2S+ 1 212.074 -2.57
  226.0894 C11H16NO2S+ 1 226.0896 -1.19
  240.0682 C11H14NO3S+ 1 240.0689 -3.04
  241.0706 C10[13]CH14NO3S+ 1 241.0728 -9.08
  242.0654 C11H14NO3[34]S+ 1 242.0652 0.74
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  111.0262 308 7
  126.0363 1404 32
  128.0519 384 8
  138.0368 1820 42
  139.0232 356 8
  139.0387 328 7
  152.0528 348 8
  154.0305 2860 66
  166.0672 2244 52
  167.0751 384 8
  168.0832 3816 89
  169.087 432 10
  194.0605 684 15
  196.0772 2544 59
  197.0807 348 8
  198.0933 804 18
  200.1043 452 10
  212.0734 720 16
  226.0894 452 10
  240.0682 42816 999
  241.0706 5780 134
  242.0654 2036 47
//