MassBank Record: EQ316556



 Amidosulfuron; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ316556
RECORD_TITLE: Amidosulfuron; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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-9100000000-6b32583c76b0d4ab1d32 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 61.9705 NOS- 1 61.9706 -1.75 63.9624 O2S- 1 63.9624 -1.23 64.0067 C3N2- 1 64.0067 0.05 65.0144 C3HN2- 1 65.0145 -1.1 65.9985 C3NO- 1 65.9985 -1.02 77.9655 NO2S- 1 77.9655 -0.29 78.9733 HNO2S- 1 78.9733 -0.23 79.9811 H2NO2S- 1 79.9812 -0.29 82.0172 C3H2N2O- 1 82.0173 -0.26 90.0098 C4N3- 1 90.0098 0.33 92.989 CH3NO2S- 1 92.989 -0.09 93.9605 NO3S- 1 93.9604 0.24 97.0409 C4H5N2O- 1 97.0407 1.27 107.0125 C4HN3O- 1 107.0125 -0.19 108.0125 C2H6NO2S- 1 108.0125 0.06 108.0203 C4H2N3O- 1 108.0203 0.14 109.0077 CH5N2O2S- 1 109.0077 -0.02 122.036 C5H4N3O- 1 122.036 0.28 124.0515 C5H6N3O- 1 124.0516 -1.17 139.0387 C5H5N3O2- 1 139.0387 0.18 154.0621 C6H8N3O2- 1 154.0622 -0.71 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 61.9705 593202.4 15 63.9624 3201060.4 83 64.0067 327678 8 65.0144 2599589.4 67 65.9985 7632304.3 198 77.9655 38362366.5 999 78.9733 6425302.2 167 79.9811 1691244.2 44 82.0172 232258.2 6 90.0098 535384.3 13 92.989 101098.3 2 93.9605 437463.7 11 97.0409 81896.2 2 107.0125 3414523.6 88 108.0125 202247.3 5 108.0203 93895.2 2 109.0077 2708970.5 70 122.036 2173565.2 56 124.0515 192341 5 139.0387 818744.2 21 154.0621 353979.6 9 //