MassBank Record: AU204105

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Dimethenamid-ESA; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU204105
RECORD_TITLE: Dimethenamid-ESA; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.03
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 2041

CH$NAME: Dimethenamid-ESA CH$NAME: AC1O52R5 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$SMILES: COCC(C)N(C(=O)CS(O)(=O)=O)c1c(C)csc1C CH$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$LINK: CAS 205939-58-8 CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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 6.0 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$FOCUSED_ION: BASE_PEAK 242.2836 MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0udi-0900000000-6ce1840a601565b8995a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 111.0245 C9H3+ 2 111.0229 14.53 118.0649 C8H8N+ 2 118.0651 -1.99 119.0725 C8H9N+ 3 119.073 -3.73 125.0275 C3H9O3S+ 3 125.0267 6.46 125.0413 C7H9S+ 1 125.0419 -5.14 126.0357 C3H10O3S+ 4 126.0345 9.56 127.0412 C9H5N+ 3 127.0417 -3.65 128.0529 C6H10NS+ 3 128.0528 0.19 132.0797 C9H10N+ 3 132.0808 -8.27 133.0867 C6H13O3+ 3 133.0859 5.89 134.0956 C9H12N+ 3 134.0964 -5.83 135.0254 C8H7S+ 2 135.0263 -6.69 135.1 C6H15O3+ 1 135.1016 -11.9 137.0272 C4H9O3S+ 3 137.0267 3.75 138.0362 C7H8NS+ 4 138.0372 -7.07 139.0415 C10H5N+ 3 139.0417 -1.4 149.0405 C9H9S+ 2 149.0419 -9.61 150.0362 C8H8NS+ 4 150.0372 -6.54 151.0432 C5H11O3S+ 4 151.0423 5.47 152.0147 C4H8O4S+ 4 152.0138 6.25 152.0514 C5H12O3S+ 4 152.0502 7.87 153.0551 C8H9O3+ 3 153.0546 2.98 166.0318 C8H8NOS+ 4 166.0321 -1.85 166.0663 C6H14O3S+ 4 166.0658 3.02 167.0735 C6H15O3S+ 4 167.0736 -1.07 168.0458 C5H12O4S+ 4 168.0451 4.19 168.0837 C9H14NS+ 5 168.0841 -2.39 176.1066 C11H14NO+ 3 176.107 -2.13 194.0626 C10H12NOS+ 3 194.0634 -3.93 210.0918 C8H18O4S+ 3 210.092 -0.87 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 111.0245 608 100 118.0649 428 70 119.0725 476 78 125.0275 448 74 125.0413 1308 216 126.0357 2480 410 127.0412 688 113 128.0529 548 90 132.0797 456 75 133.0867 716 118 134.0956 1920 317 135.0254 460 76 135.1 312 51 137.0272 432 71 138.0362 2044 338 139.0415 472 78 149.0405 660 109 150.0362 852 140 151.0432 1008 166 152.0147 2312 382 152.0514 6040 999 153.0551 692 114 166.0318 984 162 166.0663 4012 663 167.0735 704 116 168.0458 572 94 168.0837 732 121 176.1066 444 73 194.0626 612 101 210.0918 516 85 //