ACCESSION: MSBNK-Eawag-EQ316505
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.4 min
AC$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$SPLASH: splash10-014r-8900000000-62170dce226608ae3701
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.045 C2H5N2+ 1 57.0447 3.95
58.029 C2H4NO+ 1 58.0287 4.31
59.013 C2H3O2+ 1 59.0128 3.8
67.0292 C3H3N2+ 1 67.0291 2.17
68.0132 C3H2NO+ 1 68.0131 1.91
69.0085 C2HN2O+ 1 69.0083 1.75
69.9925 C2NO2+ 1 69.9924 2.22
70.0289 C3H4NO+ 1 70.0287 1.57
71.0241 C2H3N2O+ 1 71.024 1
71.0605 C3H7N2+ 1 71.0604 1.34
72.0445 C3H6NO+ 1 72.0444 1.25
81.0084 C3HN2O+ 1 81.0083 1.37
81.0322 C3H3N3+ 1 81.0321 0.51
81.0448 C4H5N2+ 1 81.0447 1.18
82.0289 C4H4NO+ 1 82.0287 1.34
82.0401 C3H4N3+ 1 82.04 1.3
83.0241 C3H3N2O+ 1 83.024 1.09
84.0319 C3H4N2O+ 1 84.0318 0.9
85.0398 C3H5N2O+ 1 85.0396 1.54
86.0238 C3H4NO2+ 1 86.0237 1.11
87.0191 C2H3N2O2+ 1 87.0189 2.49
93.0084 C4HN2O+ 1 93.0083 1.09
94.0401 C4H4N3+ 1 94.04 1.45
96.0195 C3H2N3O+ 1 96.0192 2.31
96.0558 C4H6N3+ 1 96.0556 2.15
97.0398 C4H5N2O+ 1 97.0396 1.24
98.0238 C4H4NO2+ 1 98.0237 1.89
99.0554 C4H7N2O+ 1 99.0553 1.22
100.0394 C4H6NO2+ 1 100.0393 1.35
107.0115 C4HN3O+ 1 107.0114 1.19
107.0242 C5H3N2O+ 1 107.024 1.6
109.0272 C4H3N3O+ 1 109.0271 1.62
109.0396 C5H5N2O+ 1 109.0396 -0.08
110.0239 C5H4NO2+ 1 110.0237 2.23
110.035 C4H4N3O+ 1 110.0349 1.02
111.0429 C4H5N3O+ 1 111.0427 1.41
112.0394 C5H6NO2+ 1 112.0393 1.12
118.9911 C2H3N2O2S+ 1 118.991 1.39
124.0143 C4H2N3O2+ 1 124.0142 1.27
124.0507 C5H6N3O+ 1 124.0505 1.14
125.0344 C5H5N2O2+ 1 125.0346 -1.31
125.0585 C5H7N3O+ 1 125.0584 1.25
126.0664 C5H8N3O+ 1 126.0662 1.44
127.0503 C5H7N2O2+ 1 127.0502 0.91
137.0348 C6H5N2O2+ 1 137.0346 1.87
138.0299 C5H4N3O2+ 1 138.0298 0.49
138.0664 C6H8N3O+ 1 138.0662 1.53
139.0378 C5H5N3O2+ 1 139.0376 1.09
139.0499 C6H7N2O2+ 1 139.0502 -1.97
140.0455 C5H6N3O2+ 1 140.0455 0.41
142.0613 C5H8N3O2+ 1 142.0611 1.32
154.0613 C6H8N3O2+ 1 154.0611 1.02
155.0693 C6H9N3O2+ 1 155.0689 2.53
156.0768 C6H10N3O2+ 1 156.0768 0.17
157.0609 C6H9N2O3+ 1 157.0608 0.96
165.0409 C6H5N4O2+ 3 165.0407 1.08
181.0721 C7H9N4O2+ 2 181.072 0.71
182.0563 C7H8N3O3+ 2 182.056 1.77
218.0233 C6H8N3O4S+ 3 218.023 1.36
236.0338 C6H10N3O5S+ 2 236.0336 1.15
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
57.045 1303904.4 10
58.029 1825737.8 14
59.013 302638.8 2
67.0292 2478582.8 19
68.0132 2553864.7 19
69.0085 128521217.8 999
69.9925 268460.4 2
70.0289 1580752.1 12
71.0241 1290743.9 10
71.0605 4437883.5 34
72.0445 1703224.8 13
81.0084 720014.9 5
81.0322 1285309.9 9
81.0448 1395660.7 10
82.0289 2953794.1 22
82.0401 4447524.3 34
83.0241 33200605.8 258
84.0319 13323267 103
85.0398 234686.2 1
86.0238 2578076.3 20
87.0191 472273.7 3
93.0084 3218110.3 25
94.0401 1757550 13
96.0195 146973.6 1
96.0558 135106.2 1
97.0398 16563237.3 128
98.0238 551623.4 4
99.0554 742067.5 5
100.0394 5932256.4 46
107.0115 154845.3 1
107.0242 252006.3 1
109.0272 3971873.4 30
109.0396 1187786.1 9
110.0239 132995.9 1
110.035 162351.8 1
111.0429 19677293.5 152
112.0394 159578.6 1
118.9911 1681042.9 13
124.0143 3702302 28
124.0507 7969891.3 61
125.0344 943724.5 7
125.0585 212284.6 1
126.0664 2382611.4 18
127.0503 18221305.7 141
137.0348 705374.4 5
138.0299 1383813.9 10
138.0664 141896.7 1
139.0378 101794108.6 791
139.0499 18769538.3 145
140.0455 569662 4
142.0613 1300294.2 10
154.0613 13847389 107
155.0693 157516.1 1
156.0768 200592.7 1
157.0609 18685401.3 145
165.0409 206901.7 1
181.0721 3610487.6 28
182.0563 8491056.8 66
218.0233 1121799.9 8
236.0338 3096924.4 24
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