MassBank Record: EA013055



 Rimsulfuron; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA013055
RECORD_TITLE: Rimsulfuron; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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$FOCUSED_ION: BASE_PEAK 430.0488 MS$FOCUSED_ION: PRECURSOR_M/Z 430.0497 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: splash10-0zfr-3900000000-e2959e212408bce15cd9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0146 C3HN2- 1 65.0145 1.51 65.9985 C3NO- 1 65.9985 -0.56 93.0458 C5H5N2- 1 93.0458 -0.66 94.0303 C5H4NO- 1 94.0298 4.6 107.0126 C4HN3O- 1 107.0125 1.12 109.0174 C5H3NO2- 1 109.0169 4.71 122.0364 C5H4N3O- 1 122.036 3.23 154.0625 C6H8N3O2- 1 154.0622 2.01 157.0081 C5H5N2O2S- 2 157.0077 2.22 157.9919 C5H4NO3S- 1 157.9917 0.9 164.0341 C6H4N4O2- 3 164.034 1.01 186.0226 C7H8NO3S- 3 186.023 -2.46 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 65.0146 7884.5 149 65.9985 12946.2 244 93.0458 15350.3 290 94.0303 3520.2 66 107.0126 5285.2 99 109.0174 3668.3 69 122.0364 10852.7 205 154.0625 52803 999 157.0081 14982.5 283 157.9919 6451.7 122 164.0341 3433.3 64 186.0226 2973.5 56 //