MassBank Record: EA012955



 Nicosulfuron; 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: EA012955
RECORD_TITLE: Nicosulfuron; 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 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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 7.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 409.093 MS$FOCUSED_ION: PRECURSOR_M/Z 409.0936 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-2900000000-e390fd6add0ec034f05a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 64.0068 C3N2- 1 64.0067 1.3 65.0146 C3HN2- 1 65.0145 1.51 65.9987 C3NO- 1 65.9985 2.77 82.0174 C3H2N2O- 1 82.0173 1.33 90.01 C4N3- 1 90.0098 1.99 94.0302 C5H4NO- 1 94.0298 3.75 97.0411 C4H5N2O- 1 97.0407 3.95 107.0129 C4HN3O- 1 107.0125 3.27 122.0364 C5H4N3O- 1 122.036 3.07 124.0519 C5H6N3O- 1 124.0516 1.73 139.039 C5H5N3O2- 1 139.0387 1.76 154.0626 C6H8N3O2- 1 154.0622 2.66 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 64.0068 3027.7 10 65.0146 44530.6 151 65.9987 50885.5 173 82.0174 4833.8 16 90.01 6449.6 21 94.0302 6910.9 23 97.0411 4442.1 15 107.0129 22529.8 76 122.0364 83844.4 285 124.0519 14883.2 50 139.039 53876 183 154.0626 293766.4 999 //