MassBank Record: AU204002

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Dimethenamid-OXA; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU204002
RECORD_TITLE: Dimethenamid-OXA; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.04
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 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$CHROMATOGRAPHY: RETENTION_TIME 6.0 min AC$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 150.1116 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: splash10-0006-0290000000-e16fe8a0d29f622d4b22 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 126.0356 C3H10O3S+ 3 126.0345 8.6 128.0526 C6H10NS+ 2 128.0528 -1.91 135.104 C9H13N+ 2 135.1043 -1.97 138.0361 C7H8NS+ 3 138.0372 -7.92 139.0411 C10H5N+ 3 139.0417 -3.83 152.0512 C5H12O3S+ 3 152.0502 6.97 154.0307 C4H10O4S+ 3 154.0294 8.24 166.0673 C9H12NS+ 3 166.0685 -7.23 167.075 C9H13NS+ 3 167.0763 -7.69 168.0829 C9H14NS+ 3 168.0841 -7.14 169.086 C9H13O3+ 3 169.0859 0.31 194.0623 C10H12NOS+ 2 194.0634 -5.59 196.0778 C10H14NOS+ 2 196.0791 -6.54 197.0826 C7H17O4S+ 2 197.0842 -8.02 198.0939 C10H16NOS+ 2 198.0947 -4.05 200.1096 C10H18NOS+ 1 200.1104 -3.95 212.0744 C10H14NO2S+ 1 212.074 1.82 226.0876 C11H16NO2S+ 1 226.0896 -8.99 240.0683 C11H14NO3S+ 1 240.0689 -2.46 241.0718 C10[13]CH14NO3S+ 1 241.0719 -0.41 242.0651 C11H14NO3[34]S+ 1 242.0652 -0.54 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 126.0356 1700 34 128.0526 580 11 135.104 376 7 138.0361 1676 34 139.0411 384 7 152.0512 472 9 154.0307 2076 42 166.0673 2036 41 167.075 496 10 168.0829 3812 78 169.086 620 12 194.0623 728 14 196.0778 2300 47 197.0826 372 7 198.0939 488 10 200.1096 496 10 212.0744 708 14 226.0876 396 8 240.0683 48648 999 241.0718 5488 112 242.0651 2004 41 //