MassBank Record: EQ316553



 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: EQ316553
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 NEGATIVE 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 8.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 368.034 MS$FOCUSED_ION: PRECURSOR_M/Z 368.034 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: splash10-004i-9500000000-cd5d6b03223ce1fc76cc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 61.9704 NOS- 1 61.9706 -2.55 63.9623 O2S- 1 63.9624 -2.33 65.0144 C3HN2- 1 65.0145 -1.26 65.9985 C3NO- 1 65.9985 -1.32 77.9655 NO2S- 1 77.9655 -0.29 78.9733 HNO2S- 1 78.9733 -0.73 79.9811 H2NO2S- 1 79.9812 -0.41 90.0098 C4N3- 1 90.0098 0.66 97.0407 C4H5N2O- 1 97.0407 -0.58 107.0126 C4HN3O- 1 107.0125 0.37 108.0126 C2H6NO2S- 1 108.0125 1.27 109.0077 CH5N2O2S- 1 109.0077 -0.2 122.036 C5H4N3O- 1 122.036 0.04 124.0516 C5H6N3O- 1 124.0516 0.04 134.987 C2H3N2O3S- 1 134.987 0.25 139.0385 C5H5N3O2- 1 139.0387 -1.26 154.0622 C6H8N3O2- 1 154.0622 -0.33 164.0336 C6H12OS2- 2 164.0335 0.7 179.0574 C7H7N4O2- 2 179.0574 -0.44 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 61.9704 71799.3 1 63.9623 506733.5 10 65.0144 925039.1 19 65.9985 599584.4 12 77.9655 47376870.9 999 78.9733 899400.1 18 79.9811 568579.3 11 90.0098 109945.9 2 97.0407 109604.8 2 107.0126 505665.1 10 108.0126 83421.7 1 109.0077 16075772.3 338 122.036 1250893.5 26 124.0516 241912.7 5 134.987 1545125.4 32 139.0385 974843.1 20 154.0622 10523141.8 221 164.0336 62302.3 1 179.0574 767259 16 //