MassBank Record: AU204106

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Dimethenamid-ESA; LC-ESI-QTOF; MS2; CE: Ramp 22.0-33.1 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU204106
RECORD_TITLE: Dimethenamid-ESA; LC-ESI-QTOF; MS2; CE: Ramp 22.0-33.1 eV; R=35000; [M+H]+
DATE: 2019.05.29
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 2041

CH$NAME: Dimethenamid-ESA CH$NAME: 2-[(2,4-Dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid CH$NAME: 2-[(2,4-dimethylthiophen-3-yl)-(1-methoxypropan-2-yl)amino]-2-oxoethanesulfonic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H19NO5S2 CH$EXACT_MASS: 321.0704647 CH$SMILES: COCC(C)N(C(=O)CS(O)(=O)=O)C1=C(C)SC=C1C CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17) CH$LINK: CHEBI 83461 CH$LINK: PUBCHEM CID:6426850 CH$LINK: INCHIKEY YMYKMSAZEZQEER-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4932270 CH$LINK: COMPTOX DTXSID50891445
AC$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 Ramp 22.0-33.1 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$CHROMATOGRAPHY: RETENTION_TIME 6.474 min AC$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 102.1288 MS$FOCUSED_ION: PRECURSOR_M/Z 322.0777 MS$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$SPLASH: splash10-0296-0490000000-17869aba5bcbe3f403d2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 125.0413 C7H9S+ 2 125.0419 -5.07 126.0371 C6H8NS+ 4 126.0372 -0.53 128.0528 C6H10NS+ 4 128.0528 -0.38 134.0956 C9H12N+ 3 134.0964 -6.38 138.0376 CH14O3S2+ 5 138.0379 -2.09 150.0479 C12H6+ 2 150.0464 10.31 151.0452 C5H13NS2+ 6 151.0484 -21.02 151.0521 C11[13]CH6+ 1 151.0503 11.83 152.0163 C7H6NOS+ 5 152.0165 -1.23 152.0524 C8H10NS+ 6 152.0528 -2.73 166.0686 C6H14O3S+ 6 166.0658 16.79 167.0769 C3H19O3S2+ 6 167.077 -0.94 168.0489 C2H16O4S2+ 4 168.0485 2.8 168.0632 C6H14O3[34]S+ 1 168.0622 5.93 168.0838 C9H14NS+ 6 168.0841 -2.26 169.0729 C3H19O3S[34]S+ 1 169.0734 -2.8 169.0866 C8[13]CH14NS+ 1 169.0881 -8.35 176.1057 C11H14NO+ 3 176.107 -7.31 194.0624 C10H12NOS+ 4 194.0634 -5.2 209.0865 C11H15NOS+ 3 209.0869 -1.65 210.095 C11H16NOS+ 3 210.0947 1.5 211.0974 C10[13]CH16NOS+ 1 211.0986 -5.68 212.0452 C6H14NO3S2+ 2 212.041 20.12 212.0928 C11H16NO[34]S+ 1 212.0911 8.17 226.0894 C11H16NO2S+ 4 226.0896 -0.91 290.0516 C11H16NO4S2+ 1 290.0515 0.38 291.0546 C10[13]CH16NO4S2+ 1 291.0554 -2.97 292.0481 C11H16NO4S[34]S+ 1 292.0479 0.77 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 125.0413 580 26 126.0371 576 26 128.0528 312 14 134.0956 1084 49 138.0376 304 13 150.0479 1420 64 151.0452 328 14 151.0521 316 14 152.0163 380 17 152.0524 2712 123 166.0686 6408 290 167.0769 2660 120 168.0489 676 30 168.0632 392 17 168.0838 4252 192 169.0729 300 13 169.0866 624 28 176.1057 620 28 194.0624 420 19 209.0865 1832 83 210.095 14516 658 211.0974 1660 75 212.0452 436 19 212.0928 568 25 226.0894 492 22 290.0516 22024 999 291.0546 3676 166 292.0481 1868 84 //