MassBank Record: EA012910



 Nicosulfuron; 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: EA012910
RECORD_TITLE: Nicosulfuron; 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 129

CH$NAME: Nicosulfuron CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethyl-nicotinamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H18N6O6S CH$EXACT_MASS: 410.1009 CH$SMILES: O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)c2ncccc2C(=O)N(C)C CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) CH$LINK: CAS 111991-09-4 CH$LINK: KEGG C10949 CH$LINK: PUBCHEM CID:73281 CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 66024
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 7.1 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 433.0908 MS$FOCUSED_ION: PRECURSOR_M/Z 411.1081 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-0900000000-8dda3c3ef0f4f625a058 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 78.0337 C5H4N+ 1 78.0338 -0.97 83.0237 C3H3N2O+ 1 83.024 -3.12 106.0286 C6H4NO+ 1 106.0287 -0.85 156.0765 C6H10N3O2+ 1 156.0768 -1.49 157.0613 C6H9N2O3+ 1 157.0608 3.13 182.0559 C7H8N3O3+ 2 182.056 -0.76 213.0329 C8H9N2O3S+ 2 213.0328 0.19 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 78.0337 5248.7 46 83.0237 2513.7 22 106.0286 39496.6 353 156.0765 11250.4 100 157.0613 2365.9 21 182.0559 111748.3 999 213.0329 18245.2 163 //