ACCESSION: MSBNK-Eawag-EA012961
RECORD_TITLE: Nicosulfuron; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 7.0 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$SPLASH: splash10-0udi-2900000000-ad24d756ac3071570482
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0146 C3HN2- 1 65.0145 1.21
  65.9986 C3NO- 1 65.9985 1.1
  90.01 C4N3- 1 90.0098 2.44
  93.0461 C5H5N2- 1 93.0458 3.31
  94.0299 C5H4NO- 1 94.0298 0.24
  97.041 C4H5N2O- 1 97.0407 3.23
  107.0126 C4HN3O- 1 107.0125 0.37
  122.0361 C5H4N3O- 1 122.036 1.02
  124.0518 C5H6N3O- 1 124.0516 1.49
  139.039 C5H5N3O2- 1 139.0387 1.69
  154.0624 C6H8N3O2- 1 154.0622 1.49
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0146 14970.2 121
  65.9986 20495.6 165
  90.01 3473.1 28
  93.0461 2409.8 19
  94.0299 2304.6 18
  97.041 2564.2 20
  107.0126 10656.9 86
  122.0361 27726.6 224
  124.0518 6464.8 52
  139.039 21410.7 173
  154.0624 123476.6 999
//