MassBank Record: AU204104

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Dimethenamid-ESA; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU204104
RECORD_TITLE: Dimethenamid-ESA; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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$FOCUSED_ION: BASE_PEAK 242.2835 MS$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$SPLASH: splash10-014i-0900000000-99a8a97e3239a39ae7d8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 119.073 C8H9N+ 2 119.073 0.18 125.0411 C7H9S+ 1 125.0419 -6.45 126.0362 C6H8NS+ 4 126.0372 -7.81 127.0423 C3H11O3S+ 2 127.0423 -0.6 128.0515 C3H12O3S+ 4 128.0502 10.45 133.0877 C9H11N+ 3 133.0886 -6.59 134.0953 C9H12N+ 3 134.0964 -8.74 135.0249 C8H7S+ 2 135.0263 -10.31 135.1022 C6H15O3+ 2 135.1016 4.59 138.0361 C7H8NS+ 4 138.0372 -7.72 149.0412 C9H9S+ 2 149.0419 -5.07 150.0372 C8H8NS+ 4 150.0372 0.15 150.0482 C9H10S+ 2 150.0498 -10.8 151.0489 C5H13NS2+ 3 151.0484 3.67 152.015 C4H8O4S+ 4 152.0138 8.05 152.0517 C8H10NS+ 4 152.0528 -7.58 153.0563 C11H7N+ 3 153.0573 -6.57 166.0308 C8H8NOS+ 4 166.0321 -7.95 166.0671 C6H14O3S+ 4 166.0658 7.52 167.0381 C5H11O4S+ 4 167.0373 4.76 167.0749 C6H15O3S+ 4 167.0736 7.82 168.0462 C5H12O4S+ 4 168.0451 6.43 168.0595 C9H12OS+ 2 168.0603 -4.85 168.0822 C6H16O3S+ 4 168.0815 4.59 169.0864 C9H13O3+ 3 169.0859 2.74 176.1068 C11H14NO+ 4 176.107 -0.85 194.0625 C10H12NOS+ 3 194.0634 -4.87 209.0848 C8H17O4S+ 3 209.0842 2.73 210.0929 C8H18O4S+ 2 210.092 3.97 211.0977 C11H15O4+ 2 211.0965 5.69 290.0515 C11H16NO4S2+ 1 290.0515 -0.21 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 119.073 316 36 125.0411 852 97 126.0362 2160 248 127.0423 416 47 128.0515 524 60 133.0877 388 44 134.0953 2396 275 135.0249 736 84 135.1022 596 68 138.0361 1904 218 149.0412 556 63 150.0372 480 55 150.0482 1328 152 151.0489 456 52 152.015 812 93 152.0517 6264 719 153.0563 876 100 166.0308 636 73 166.0671 8700 999 167.0381 420 48 167.0749 3120 358 168.0462 816 93 168.0595 384 44 168.0822 4312 495 169.0864 476 54 176.1068 780 89 194.0625 1136 130 209.0848 300 34 210.0929 2644 303 211.0977 596 68 290.0515 524 60 //