MassBank Record: EA013061



 Rimsulfuron; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA013061
RECORD_TITLE: Rimsulfuron; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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$FOCUSED_ION: BASE_PEAK 430.0488 MS$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-2900000000-ac92d19fd71f11dc7bfb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0145 C3HN2- 1 65.0145 -0.33 93.0459 C5H5N2- 1 93.0458 0.52 122.0363 C5H4N3O- 1 122.036 2.33 139.0387 C5H5N3O2- 1 139.0387 0.18 154.0624 C6H8N3O2- 1 154.0622 1.17 157.0077 C5H5N2O2S- 2 157.0077 -0.2 157.992 C5H4NO3S- 1 157.9917 1.53 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 65.0145 3453.3 203 93.0459 5042.9 297 122.0363 4272.4 251 139.0387 3892.9 229 154.0624 16941.8 999 157.0077 7687.3 453 157.992 2733 161 //