ACCESSION: MSBNK-Eawag-EQ316504
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 370.0493
MS$FOCUSED_ION: PRECURSOR_M/Z 370.0486
MS$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$SPLASH: splash10-000i-2910000000-b74fdce7a7622346f758
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.045 C2H5N2+ 1 57.0447 4.3
58.029 C2H4NO+ 1 58.0287 3.96
67.0292 C3H3N2+ 1 67.0291 2.02
68.0132 C3H2NO+ 1 68.0131 1.17
69.0085 C2HN2O+ 1 69.0083 1.75
69.9925 C2NO2+ 1 69.9924 1.79
70.0289 C3H4NO+ 1 70.0287 2
71.0241 C2H3N2O+ 1 71.024 1.56
71.0605 C3H7N2+ 1 71.0604 1.62
72.0445 C3H6NO+ 1 72.0444 1.25
81.0084 C3HN2O+ 1 81.0083 0.26
81.0448 C4H5N2+ 1 81.0447 1.3
82.0289 C4H4NO+ 1 82.0287 2.31
82.0401 C3H4N3+ 1 82.04 1.54
83.0241 C3H3N2O+ 1 83.024 1.34
84.0319 C3H4N2O+ 1 84.0318 1.26
84.0446 C4H6NO+ 1 84.0444 1.9
85.0398 C3H5N2O+ 1 85.0396 1.66
86.0238 C3H4NO2+ 1 86.0237 1.92
87.019 C2H3N2O2+ 1 87.0189 1.22
93.0084 C4HN2O+ 1 93.0083 0.66
94.0401 C4H4N3+ 1 94.04 1.77
97.0398 C4H5N2O+ 1 97.0396 1.45
99.0555 C4H7N2O+ 1 99.0553 1.93
100.0395 C4H6NO2+ 1 100.0393 1.65
109.0273 C4H3N3O+ 1 109.0271 1.81
109.0397 C5H5N2O+ 1 109.0396 0.37
111.0429 C4H5N3O+ 1 111.0427 1.86
112.0393 C5H6NO2+ 1 112.0393 0.4
118.991 C2H3N2O2S+ 1 118.991 -0.04
122.0353 C5H4N3O+ 1 122.0349 3.37
124.0142 C4H2N3O2+ 1 124.0142 0.62
124.0507 C5H6N3O+ 1 124.0505 1.47
125.0347 C5H5N2O2+ 1 125.0346 1.49
126.0664 C5H8N3O+ 1 126.0662 1.44
127.0504 C5H7N2O2+ 1 127.0502 1.23
138.03 C5H4N3O2+ 1 138.0298 1.57
139.0378 C5H5N3O2+ 1 139.0376 1.38
139.0494 C4H5N5O+ 1 139.0489 3.95
140.0454 C5H6N3O2+ 1 140.0455 -0.66
141.0658 C6H9N2O2+ 1 141.0659 -0.24
142.0613 C5H8N3O2+ 1 142.0611 1.6
154.0613 C6H8N3O2+ 1 154.0611 1.28
155.069 C6H9N3O2+ 1 155.0689 0.27
156.0771 C6H10N3O2+ 1 156.0768 1.9
157.061 C6H9N2O3+ 1 157.0608 1.22
161.9856 C4H4NO4S+ 1 161.9856 0.09
181.0723 C7H9N4O2+ 2 181.072 1.43
182.0563 C7H8N3O3+ 2 182.056 1.77
218.0233 C6H8N3O4S+ 3 218.023 1.5
236.034 C6H10N3O5S+ 2 236.0336 1.66
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
57.045 1021851.8 6
58.029 779931.5 4
67.0292 956086.1 5
68.0132 686265.5 4
69.0085 44830270 263
69.9925 217545.9 1
70.0289 971244.3 5
71.0241 194959.7 1
71.0605 2587907.3 15
72.0445 1283472.8 7
81.0084 288627.1 1
81.0448 298945.5 1
82.0289 1076980.2 6
82.0401 1972365.9 11
83.0241 18602383.4 109
84.0319 7451747.5 43
84.0446 1260357.6 7
85.0398 203797.6 1
86.0238 1797692.5 10
87.019 191507.3 1
93.0084 558672.6 3
94.0401 1424534.8 8
97.0398 23883787.2 140
99.0555 831045.4 4
100.0395 5597360.3 32
109.0273 3277772.8 19
109.0397 520600.8 3
111.0429 14899416.6 87
112.0393 856810 5
118.991 1372822.8 8
122.0353 273665.9 1
124.0142 1805612.9 10
124.0507 30505485.2 179
125.0347 1009152.1 5
126.0664 4788376.9 28
127.0504 37404690.5 219
138.03 1362348.1 8
139.0378 170067676.6 999
139.0494 10567697.5 62
140.0454 598377.1 3
141.0658 542143.3 3
142.0613 9551133.4 56
154.0613 42296383.8 248
155.069 722971.4 4
156.0771 1186302.9 6
157.061 18242371.9 107
161.9856 243073.3 1
181.0723 8911475.4 52
182.0563 21262316 124
218.0233 11495359.7 67
236.034 37499678.7 220
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