MassBank Record: EA013010



 Rimsulfuron; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA013010
RECORD_TITLE: Rimsulfuron; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$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: splash10-001i-0900000000-cef68519263143ba6b9f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 83.0239 C3H3N2O+ 1 83.024 -0.59 106.065 C7H8N+ 1 106.0651 -1 139.0501 C6H7N2O2+ 1 139.0502 -0.82 141.9954 C5H4NO2S+ 1 141.9957 -2.15 156.0767 C6H10N3O2+ 1 156.0768 -0.34 157.0604 C6H9N2O3+ 1 157.0608 -2.41 181.0721 C7H9N4O2+ 3 181.072 0.82 182.0558 C7H8N3O3+ 1 182.056 -1.25 217.0716 C10H17OS2+ 3 217.0715 0.08 231.0871 C10H15O6+ 2 231.0863 3.44 325.0968 C13H17N4O4S+ 1 325.0965 0.85 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 83.0239 5483.2 33 106.065 28598.2 175 139.0501 3645 22 141.9954 5844.1 35 156.0767 11620.3 71 157.0604 4772.9 29 181.0721 3226.8 19 182.0558 162390.6 999 217.0716 3755.1 23 231.0871 3919.8 24 325.0968 6065.5 37 //