ACCESSION: MSBNK-Eawag-EQ316555
RECORD_TITLE: Amidosulfuron; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-004i-9200000000-68d738101a06fd5b01e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9705 NOS- 1 61.9706 -1.91
63.9624 O2S- 1 63.9624 -1.39
64.0067 C3N2- 1 64.0067 -0.57
65.0144 C3HN2- 1 65.0145 -1.41
65.9985 C3NO- 1 65.9985 -1.32
77.9655 NO2S- 1 77.9655 -0.42
78.9733 HNO2S- 1 78.9733 -0.48
79.9811 H2NO2S- 1 79.9812 -0.54
82.0173 C3H2N2O- 1 82.0173 -0.14
90.0097 C4N3- 1 90.0098 -0.45
92.989 CH3NO2S- 1 92.989 -0.09
93.9605 NO3S- 1 93.9604 0.24
97.0406 C4H5N2O- 1 97.0407 -1.71
98.0245 C4H4NO2- 1 98.0248 -2.16
107.0125 C4HN3O- 1 107.0125 -0.19
108.0124 C2H6NO2S- 1 108.0125 -0.95
108.0202 C4H2N3O- 1 108.0203 -1.25
109.0077 CH5N2O2S- 1 109.0077 -0.2
122.036 C5H4N3O- 1 122.036 0.04
124.0516 C5H6N3O- 1 124.0516 -0.2
139.0387 C5H5N3O2- 1 139.0387 -0.4
154.0621 C6H8N3O2- 1 154.0622 -0.52
164.0337 C6H12OS2- 2 164.0335 0.94
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
61.9705 461507.9 9
63.9624 2008631.1 42
64.0067 208207.3 4
65.0144 3104091.4 66
65.9985 5012078.8 106
77.9655 46915356.8 999
78.9733 5337317.1 113
79.9811 2001225.4 42
82.0173 295650.6 6
90.0097 509590.5 10
92.989 105436.8 2
93.9605 244599.5 5
97.0406 91562.5 1
98.0245 57784.5 1
107.0125 3325050.2 70
108.0124 217232 4
108.0202 220943.3 4
109.0077 7003335.9 149
122.036 3458903.7 73
124.0516 314149.3 6
139.0387 1920197.6 40
154.0621 2121421.9 45
164.0337 115914.1 2
//
