MassBank Record: EA013012



 Rimsulfuron; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA013012
RECORD_TITLE: Rimsulfuron; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, 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: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 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-4900000000-26a8c4c664e3d9ec95b9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 71.0603 C3H7N2+ 1 71.0604 -1.19 83.024 C3H3N2O+ 1 83.024 -0.23 96.0445 C5H6NO+ 1 96.0444 1.14 98.0058 C4H4NS+ 1 98.0059 -0.78 100.0392 C4H6NO2+ 1 100.0393 -1.35 106.0651 C7H8N+ 1 106.0651 -0.62 139.0501 C6H7N2O2+ 1 139.0502 -0.68 156.0763 C6H10N3O2+ 1 156.0768 -2.65 157.0607 C6H9N2O3+ 1 157.0608 -0.31 182.0559 C7H8N3O3+ 2 182.056 -0.81 217.0708 C10H17OS2+ 3 217.0715 -3.2 231.0861 C10H15O6+ 3 231.0863 -0.93 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 71.0603 3880.3 116 83.024 33268.6 999 96.0445 2509.7 75 98.0058 4041.1 121 100.0392 4351.8 130 106.0651 14374.6 431 139.0501 26636.8 799 156.0763 2179.2 65 157.0607 14194.4 426 182.0559 22105.5 663 217.0708 2201.7 66 231.0861 2685.6 80 //