MassBank Record: EQ316503



 Amidosulfuron; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ316503
RECORD_TITLE: Amidosulfuron; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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-0980000000-70aea4d20887be7a4f11 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 69.0084 C2HN2O+ 1 69.0083 1.03 69.0448 C3H5N2+ 1 69.0447 1.67 70.0288 C3H4NO+ 1 70.0287 1.43 71.0605 C3H7N2+ 1 71.0604 1.76 72.0445 C3H6NO+ 1 72.0444 1.11 82.0288 C4H4NO+ 1 82.0287 0.73 82.0401 C3H4N3+ 1 82.04 1.18 83.0241 C3H3N2O+ 1 83.024 1.34 84.0319 C3H4N2O+ 1 84.0318 0.43 84.0445 C4H6NO+ 1 84.0444 0.83 86.0238 C3H4NO2+ 1 86.0237 1.34 94.0401 C4H4N3+ 1 94.04 1.77 97.0398 C4H5N2O+ 1 97.0396 1.45 99.0554 C4H7N2O+ 1 99.0553 1.22 100.0394 C4H6NO2+ 1 100.0393 1.25 109.0272 C4H3N3O+ 1 109.0271 1.44 111.0429 C4H5N3O+ 1 111.0427 1.41 112.0394 C5H6NO2+ 1 112.0393 0.94 118.9911 C2H3N2O2S+ 1 118.991 0.63 124.0507 C5H6N3O+ 1 124.0505 1.22 125.0348 C5H5N2O2+ 1 125.0346 1.65 126.0663 C5H8N3O+ 1 126.0662 1.12 127.0378 C4H5N3O2+ 1 127.0376 1.12 127.0503 C5H7N2O2+ 1 127.0502 0.99 139.0378 C5H5N3O2+ 1 139.0376 0.95 142.0613 C5H8N3O2+ 1 142.0611 1.53 154.0613 C6H8N3O2+ 1 154.0611 1.02 155.0688 C6H9N3O2+ 1 155.0689 -0.95 156.0769 C6H10N3O2+ 1 156.0768 0.81 157.061 C6H9N2O3+ 1 157.0608 1.22 161.9856 C4H4NO4S+ 1 161.9856 0.59 181.0722 C7H9N4O2+ 2 181.072 1.26 182.0563 C7H8N3O3+ 2 182.056 1.61 218.0233 C6H8N3O4S+ 3 218.023 1.36 236.0339 C6H10N3O5S+ 2 236.0336 1.49 238.0383 C7H12NO6S+ 2 238.038 1.12 250.0497 C7H12N3O5S+ 2 250.0492 1.73 261.0292 C7H9N4O5S+ 2 261.0288 1.35 279.0397 C7H11N4O6S+ 2 279.0394 1.21 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 69.0084 7011981.5 37 69.0448 1868706.4 10 70.0288 1232592.9 6 71.0605 1697970 9 72.0445 240868.2 1 82.0288 276451.3 1 82.0401 315510.1 1 83.0241 5345833.1 28 84.0319 1395473.2 7 84.0445 817529 4 86.0238 523177.4 2 94.0401 562873.9 3 97.0398 11927070.8 63 99.0554 306502.3 1 100.0394 1824757.3 9 109.0272 891659.1 4 111.0429 2738697.2 14 112.0394 735913.9 3 118.9911 471843.3 2 124.0507 36468383.1 195 125.0348 671732.8 3 126.0663 6299000.9 33 127.0378 2130579.6 11 127.0503 30816815.8 164 139.0378 80219278.3 429 142.0613 28098101 150 154.0613 72007094.5 385 155.0688 1820888.2 9 156.0769 2128112.8 11 157.061 5843203.4 31 161.9856 484654.9 2 181.0722 9179325.6 49 182.0563 27127824.5 145 218.0233 83007482.9 444 236.0339 186629115.2 999 238.0383 496985.3 2 250.0497 247624.4 1 261.0292 16022677.8 85 279.0397 845786.9 4 //