MassBank Record: EQ316504



 Amidosulfuron; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ316504
RECORD_TITLE: Amidosulfuron; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha SDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3165

CH$NAME: Amidosulfuron CH$NAME: 1-(4,6-dimethoxy-2-pyrimidinyl)-3-[methyl(methylsulfonyl)sulfamoyl]urea CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H15N5O7S2 CH$EXACT_MASS: 369.04129 CH$SMILES: O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)N(C)S(=O)(=O)C CH$IUPAC: InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15) CH$LINK: CAS 120923-37-7 CH$LINK: KEGG C10933 CH$LINK: PUBCHEM CID:91777 CH$LINK: INCHIKEY CTTHWASMBLQOFR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 82874
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 370.0493 MS$FOCUSED_ION: PRECURSOR_M/Z 370.0486 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-000i-2910000000-b74fdce7a7622346f758 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.045 C2H5N2+ 1 57.0447 4.3 58.029 C2H4NO+ 1 58.0287 3.96 67.0292 C3H3N2+ 1 67.0291 2.02 68.0132 C3H2NO+ 1 68.0131 1.17 69.0085 C2HN2O+ 1 69.0083 1.75 69.9925 C2NO2+ 1 69.9924 1.79 70.0289 C3H4NO+ 1 70.0287 2 71.0241 C2H3N2O+ 1 71.024 1.56 71.0605 C3H7N2+ 1 71.0604 1.62 72.0445 C3H6NO+ 1 72.0444 1.25 81.0084 C3HN2O+ 1 81.0083 0.26 81.0448 C4H5N2+ 1 81.0447 1.3 82.0289 C4H4NO+ 1 82.0287 2.31 82.0401 C3H4N3+ 1 82.04 1.54 83.0241 C3H3N2O+ 1 83.024 1.34 84.0319 C3H4N2O+ 1 84.0318 1.26 84.0446 C4H6NO+ 1 84.0444 1.9 85.0398 C3H5N2O+ 1 85.0396 1.66 86.0238 C3H4NO2+ 1 86.0237 1.92 87.019 C2H3N2O2+ 1 87.0189 1.22 93.0084 C4HN2O+ 1 93.0083 0.66 94.0401 C4H4N3+ 1 94.04 1.77 97.0398 C4H5N2O+ 1 97.0396 1.45 99.0555 C4H7N2O+ 1 99.0553 1.93 100.0395 C4H6NO2+ 1 100.0393 1.65 109.0273 C4H3N3O+ 1 109.0271 1.81 109.0397 C5H5N2O+ 1 109.0396 0.37 111.0429 C4H5N3O+ 1 111.0427 1.86 112.0393 C5H6NO2+ 1 112.0393 0.4 118.991 C2H3N2O2S+ 1 118.991 -0.04 122.0353 C5H4N3O+ 1 122.0349 3.37 124.0142 C4H2N3O2+ 1 124.0142 0.62 124.0507 C5H6N3O+ 1 124.0505 1.47 125.0347 C5H5N2O2+ 1 125.0346 1.49 126.0664 C5H8N3O+ 1 126.0662 1.44 127.0504 C5H7N2O2+ 1 127.0502 1.23 138.03 C5H4N3O2+ 1 138.0298 1.57 139.0378 C5H5N3O2+ 1 139.0376 1.38 139.0494 C4H5N5O+ 1 139.0489 3.95 140.0454 C5H6N3O2+ 1 140.0455 -0.66 141.0658 C6H9N2O2+ 1 141.0659 -0.24 142.0613 C5H8N3O2+ 1 142.0611 1.6 154.0613 C6H8N3O2+ 1 154.0611 1.28 155.069 C6H9N3O2+ 1 155.0689 0.27 156.0771 C6H10N3O2+ 1 156.0768 1.9 157.061 C6H9N2O3+ 1 157.0608 1.22 161.9856 C4H4NO4S+ 1 161.9856 0.09 181.0723 C7H9N4O2+ 2 181.072 1.43 182.0563 C7H8N3O3+ 2 182.056 1.77 218.0233 C6H8N3O4S+ 3 218.023 1.5 236.034 C6H10N3O5S+ 2 236.0336 1.66 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 57.045 1021851.8 6 58.029 779931.5 4 67.0292 956086.1 5 68.0132 686265.5 4 69.0085 44830270 263 69.9925 217545.9 1 70.0289 971244.3 5 71.0241 194959.7 1 71.0605 2587907.3 15 72.0445 1283472.8 7 81.0084 288627.1 1 81.0448 298945.5 1 82.0289 1076980.2 6 82.0401 1972365.9 11 83.0241 18602383.4 109 84.0319 7451747.5 43 84.0446 1260357.6 7 85.0398 203797.6 1 86.0238 1797692.5 10 87.019 191507.3 1 93.0084 558672.6 3 94.0401 1424534.8 8 97.0398 23883787.2 140 99.0555 831045.4 4 100.0395 5597360.3 32 109.0273 3277772.8 19 109.0397 520600.8 3 111.0429 14899416.6 87 112.0393 856810 5 118.991 1372822.8 8 122.0353 273665.9 1 124.0142 1805612.9 10 124.0507 30505485.2 179 125.0347 1009152.1 5 126.0664 4788376.9 28 127.0504 37404690.5 219 138.03 1362348.1 8 139.0378 170067676.6 999 139.0494 10567697.5 62 140.0454 598377.1 3 141.0658 542143.3 3 142.0613 9551133.4 56 154.0613 42296383.8 248 155.069 722971.4 4 156.0771 1186302.9 6 157.061 18242371.9 107 161.9856 243073.3 1 181.0723 8911475.4 52 182.0563 21262316 124 218.0233 11495359.7 67 236.034 37499678.7 220 //