ACCESSION: MSBNK-Eawag-EQ316553
RECORD_TITLE: Amidosulfuron; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-004i-9500000000-cd5d6b03223ce1fc76cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9704 NOS- 1 61.9706 -2.55
63.9623 O2S- 1 63.9624 -2.33
65.0144 C3HN2- 1 65.0145 -1.26
65.9985 C3NO- 1 65.9985 -1.32
77.9655 NO2S- 1 77.9655 -0.29
78.9733 HNO2S- 1 78.9733 -0.73
79.9811 H2NO2S- 1 79.9812 -0.41
90.0098 C4N3- 1 90.0098 0.66
97.0407 C4H5N2O- 1 97.0407 -0.58
107.0126 C4HN3O- 1 107.0125 0.37
108.0126 C2H6NO2S- 1 108.0125 1.27
109.0077 CH5N2O2S- 1 109.0077 -0.2
122.036 C5H4N3O- 1 122.036 0.04
124.0516 C5H6N3O- 1 124.0516 0.04
134.987 C2H3N2O3S- 1 134.987 0.25
139.0385 C5H5N3O2- 1 139.0387 -1.26
154.0622 C6H8N3O2- 1 154.0622 -0.33
164.0336 C6H12OS2- 2 164.0335 0.7
179.0574 C7H7N4O2- 2 179.0574 -0.44
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
61.9704 71799.3 1
63.9623 506733.5 10
65.0144 925039.1 19
65.9985 599584.4 12
77.9655 47376870.9 999
78.9733 899400.1 18
79.9811 568579.3 11
90.0098 109945.9 2
97.0407 109604.8 2
107.0126 505665.1 10
108.0126 83421.7 1
109.0077 16075772.3 338
122.036 1250893.5 26
124.0516 241912.7 5
134.987 1545125.4 32
139.0385 974843.1 20
154.0622 10523141.8 221
164.0336 62302.3 1
179.0574 767259 16
//
