MassBank Record: EA012956



 Nicosulfuron; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA012956
RECORD_TITLE: Nicosulfuron; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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: splash10-01b9-6900000000-19badd15fd57f2febe53 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 64.0068 C3N2- 1 64.0067 2.24 65.0146 C3HN2- 1 65.0145 1.21 65.9986 C3NO- 1 65.9985 1.41 82.0175 C3H2N2O- 1 82.0173 2.91 90.01 C4N3- 1 90.0098 1.99 93.0461 C5H5N2- 1 93.0458 3.31 107.0127 C4HN3O- 1 107.0125 1.68 122.0363 C5H4N3O- 1 122.036 2.41 124.0517 C5H6N3O- 1 124.0516 0.68 139.0388 C5H5N3O2- 1 139.0387 0.83 154.0627 C6H8N3O2- 1 154.0622 3.31 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 64.0068 7973.6 97 65.0146 35005.5 425 65.9986 82097 999 82.0175 4344.2 52 90.01 7508.3 91 93.0461 4491.1 54 107.0127 29154.5 354 122.0363 75322.3 916 124.0517 3326.3 40 139.0388 42768.5 520 154.0627 58180.8 707 //