ACCESSION: MSBNK-Eawag-EQ316552
RECORD_TITLE: Amidosulfuron; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3165

CH$NAME: Amidosulfuron
CH$NAME: 1-(4,6-dimethoxy-2-pyrimidinyl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₅N₅O₇S₂
CH$EXACT_MASS: 369.04129
CH$SMILES: O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)N(C)S(=O)(=O)C
CH$IUPAC: InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)
CH$LINK: CAS 120923-37-7
CH$LINK: KEGG C10933
CH$LINK: PUBCHEM CID:91777
CH$LINK: INCHIKEY CTTHWASMBLQOFR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82874
CH$LINK: COMPTOX DTXSID7057945

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 8.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 368.034
MS$FOCUSED_ION: PRECURSOR_M/Z 368.034
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 1.9.6

PK$SPLASH: splash10-004i-9500000000-49cc149e14c5285f7ba9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9623 O2S- 1 63.9624 -1.86
  65.0145 C3HN2- 1 65.0145 -0.49
  77.9655 NO2S- 1 77.9655 -0.29
  78.9732 HNO2S- 1 78.9733 -1.62
  79.9812 H2NO2S- 1 79.9812 0.09
  109.0077 CH5N2O2S- 1 109.0077 -0.2
  122.036 C5H4N3O- 1 122.036 0.2
  134.987 C2H3N2O3S- 1 134.987 0.4
  139.0385 C5H5N3O2- 1 139.0387 -1.83
  154.0622 C6H8N3O2- 1 154.0622 -0.26
  179.0574 C7H7N4O2- 2 179.0574 -0.05
  186.9854 C2H7N2O4S2- 2 186.9853 0.58
  259.0142 C7H7N4O5S- 1 259.0143 -0.32
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  63.9623 462672.7 8
  65.0145 102204.7 1
  77.9655 54138452.6 999
  78.9732 346573.7 6
  79.9812 193747.2 3
  109.0077 19072933 351
  122.036 115675.9 2
  134.987 5323998 98
  139.0385 60861.7 1
  154.0622 8154440.2 150
  179.0574 1681131.1 31
  186.9854 949736.3 17
  259.0142 2348101.6 43
//