ACCESSION: MSBNK-Eawag-EQ316554
RECORD_TITLE: Amidosulfuron; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-004i-9400000000-3feec9db26e55b4ace61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9705 NOS- 1 61.9706 -1.58
  63.9624 O2S- 1 63.9624 -1.39
  64.0066 C3N2- 1 64.0067 -1.04
  65.0144 C3HN2- 1 65.0145 -1.41
  65.9985 C3NO- 1 65.9985 -1.32
  66.0097 C2N3- 1 66.0098 -0.61
  77.9655 NO2S- 1 77.9655 -0.42
  78.9733 HNO2S- 1 78.9733 -0.61
  79.9811 H2NO2S- 1 79.9812 -0.41
  82.0172 C3H2N2O- 1 82.0173 -0.87
  90.0098 C4N3- 1 90.0098 0.44
  93.9604 NO3S- 1 93.9604 -0.19
  97.0407 C4H5N2O- 1 97.0407 -0.07
  98.0246 C4H4NO2- 1 98.0248 -1.24
  107.0125 C4HN3O- 1 107.0125 -0.1
  108.0125 C2H6NO2S- 1 108.0125 0.06
  109.0077 CH5N2O2S- 1 109.0077 -0.2
  111.0677 C4H7N4- 1 111.0676 0.99
  122.036 C5H4N3O- 1 122.036 0.04
  124.0516 C5H6N3O- 1 124.0516 -0.37
  134.9872 C2H3N2O3S- 1 134.987 1.21
  139.0387 C5H5N3O2- 1 139.0387 -0.25
  154.0622 C6H8N3O2- 1 154.0622 -0.33
  179.0576 C7H7N4O2- 2 179.0574 0.73
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  61.9705 267217.6 5
  63.9624 1049300 21
  64.0066 92420 1
  65.0144 2799214.7 57
  65.9985 2383503.8 48
  66.0097 270732.5 5
  77.9655 48886951.6 999
  78.9733 2419877.3 49
  79.9811 1538276.3 31
  82.0172 285984.6 5
  90.0098 237852.4 4
  93.9604 199995.4 4
  97.0407 115568.4 2
  98.0246 54652.3 1
  107.0125 2010096.7 41
  108.0125 257143.3 5
  109.0077 12861664.7 262
  111.0677 89683.3 1
  122.036 3471634.9 70
  124.0516 299165.4 6
  134.9872 100310.5 2
  139.0387 2223361.7 45
  154.0622 6799828 138
  179.0576 223171.7 4
//