ACCESSION: MSBNK-Eawag-EA012951
RECORD_TITLE: Nicosulfuron; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-0ufr-0190000000-ef209dcedcc3e7221c85
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.0364 C5H4N3O- 1 122.036 3.64
  139.0392 C5H5N3O2- 1 139.0387 3.42
  146.0725 C8H8N3- 2 146.0724 0.75
  147.0566 C8H7N2O- 2 147.0564 1.79
  149.0596 C7H7N3O- 2 149.0595 0.87
  154.0625 C6H8N3O2- 1 154.0622 1.88
  162.0676 C8H8N3O- 2 162.0673 2.13
  164.0833 C8H10N3O- 2 164.0829 2.04
  179.0575 C7H7N4O2- 2 179.0574 0.12
  182.9872 C6H3N2O3S- 1 182.987 1.22
  210.0345 C8H8N3O2S- 2 210.0343 1.09
  211.0186 C8H7N2O3S- 2 211.0183 1.63
  228.045 C8H10N3O3S- 2 228.0448 0.85
  254.0242 C9H8N3O4S- 3 254.0241 0.51
  302.1257 C14H16N5O3- 1 302.1259 -0.51
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  122.0364 9690 4
  139.0392 9855.5 4
  146.0725 6212.4 2
  147.0566 18549.7 7
  149.0596 6547.5 2
  154.0625 689422.2 293
  162.0676 28706.1 12
  164.0833 84428.1 35
  179.0575 27025.1 11
  182.9872 59411.7 25
  210.0345 160350.7 68
  211.0186 43585.2 18
  228.045 2349569.9 999
  254.0242 2046942.4 870
  302.1257 64043.9 27
//