MassBank Record: EA013054



 Rimsulfuron; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA013054
RECORD_TITLE: Rimsulfuron; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$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: splash10-0udi-0900000000-e6f0a2ecb51fd5d47cd4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0144 C3HN2- 1 65.0145 -1.41 65.9986 C3NO- 1 65.9985 1.56 93.0462 C5H5N2- 1 93.0458 3.96 109.0174 C5H3NO2- 1 109.0169 4.8 122.0361 C5H4N3O- 1 122.036 0.61 139.0394 C5H5N3O2- 1 139.0387 4.57 154.0625 C6H8N3O2- 1 154.0622 2.27 157.008 C5H5N2O2S- 2 157.0077 1.96 157.9923 C5H4NO3S- 1 157.9917 3.24 179.0578 C7H7N4O2- 3 179.0574 1.74 186.0236 C7H8NO3S- 2 186.023 2.86 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 65.0144 4236 34 65.9986 3007.8 24 93.0462 8236.4 66 109.0174 3106.4 25 122.0361 6839.6 55 139.0394 3365.5 27 154.0625 123848.3 999 157.008 42562.4 343 157.9923 15276.1 123 179.0578 18441.5 148 186.0236 27391 220 //