ACCESSION: MSBNK-Eawag-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
CH$LINK: COMPTOX DTXSID6034764

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//