MassBank Record: EA013006



 Rimsulfuron; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA013006
RECORD_TITLE: Rimsulfuron; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: 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) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 130

CH$NAME: Rimsulfuron CH$NAME: 1-(4,6-dimethoxy-2-pyrimidinyl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H17N5O7S2 CH$EXACT_MASS: 431.0569 CH$SMILES: CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 CH$IUPAC: InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) CH$LINK: CAS 122931-48-0 CH$LINK: KEGG C10952 CH$LINK: PUBCHEM CID:91779 CH$LINK: INCHIKEY MEFOUWRMVYJCQC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 82876
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 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 7.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 454.0471 MS$FOCUSED_ION: PRECURSOR_M/Z 432.0642 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$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-053r-5900000000-562637253b924c733291 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 78.0338 C5H4N+ 1 78.0338 0.06 83.024 C3H3N2O+ 1 83.024 -0.11 96.0443 C5H6NO+ 1 96.0444 -1.15 98.0056 C4H4NS+ 1 98.0059 -3.03 100.0392 C4H6NO2+ 1 100.0393 -1.25 106.0651 C7H8N+ 1 106.0651 -0.05 139.0501 C6H7N2O2+ 1 139.0502 -0.75 156.0761 C6H10N3O2+ 1 156.0768 -4.31 157.0608 C6H9N2O3+ 1 157.0608 0.01 182.0558 C7H8N3O3+ 1 182.056 -1.3 231.0854 C10H15O6+ 4 231.0863 -3.83 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 78.0338 3297.9 48 83.024 68624.7 999 96.0443 5917.3 86 98.0056 6772.1 98 100.0392 6634.6 96 106.0651 20063.1 292 139.0501 37858.3 551 156.0761 4813.3 70 157.0608 34295 499 182.0558 35582.7 517 231.0854 5629.1 81 //