ACCESSION: MSBNK-Eawag-EQ316506
RECORD_TITLE: Amidosulfuron; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-014i-9200000000-a002b6fde336cc194e9c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.045 C2H5N2+ 1 57.0447 4.65
58.029 C2H4NO+ 1 58.0287 4.31
67.0293 C3H3N2+ 1 67.0291 2.62
68.0132 C3H2NO+ 1 68.0131 2.35
69.0085 C2HN2O+ 1 69.0083 1.75
69.9923 C2NO2+ 1 69.9924 -0.21
70.0289 C3H4NO+ 1 70.0287 1.71
71.0241 C2H3N2O+ 1 71.024 1.7
71.0605 C3H7N2+ 1 71.0604 1.06
72.0445 C3H6NO+ 1 72.0444 0.97
81.0084 C3HN2O+ 1 81.0083 1.12
81.0322 C3H3N3+ 1 81.0321 1.01
81.0448 C4H5N2+ 1 81.0447 1.42
82.0289 C4H4NO+ 1 82.0287 1.7
82.0401 C3H4N3+ 1 82.04 1.54
83.0241 C3H3N2O+ 1 83.024 1.09
84.0319 C3H4N2O+ 1 84.0318 1.26
85.0398 C3H5N2O+ 1 85.0396 1.42
86.0238 C3H4NO2+ 1 86.0237 1.46
93.0084 C4HN2O+ 1 93.0083 1.09
94.0401 C4H4N3+ 1 94.04 1.88
95.0241 C4H3N2O+ 1 95.024 1.17
96.0193 C3H2N3O+ 1 96.0192 0.85
96.0557 C4H6N3+ 1 96.0556 1.11
97.0398 C4H5N2O+ 1 97.0396 1.24
98.0238 C4H4NO2+ 1 98.0237 1.99
99.0556 C4H7N2O+ 1 99.0553 3.04
100.0394 C4H6NO2+ 1 100.0393 1.15
107.0116 C4HN3O+ 1 107.0114 1.47
107.0242 C5H3N2O+ 1 107.024 1.69
109.0273 C4H3N3O+ 1 109.0271 1.9
109.0398 C5H5N2O+ 1 109.0396 1.38
110.0238 C5H4NO2+ 1 110.0237 1.41
110.0352 C4H4N3O+ 1 110.0349 2.47
111.0429 C4H5N3O+ 1 111.0427 1.59
118.9911 C2H3N2O2S+ 1 118.991 0.97
124.0143 C4H2N3O2+ 1 124.0142 1.43
124.0507 C5H6N3O+ 1 124.0505 1.06
125.0347 C5H5N2O2+ 1 125.0346 1.09
125.0584 C5H7N3O+ 1 125.0584 0.37
126.0666 C5H8N3O+ 1 126.0662 2.87
127.0503 C5H7N2O2+ 1 127.0502 1.15
137.0348 C6H5N2O2+ 1 137.0346 1.72
138.0299 C5H4N3O2+ 1 138.0298 0.99
139.0378 C5H5N3O2+ 1 139.0376 1.31
139.0502 C6H7N2O2+ 1 139.0502 0.19
140.0454 C5H6N3O2+ 1 140.0455 -0.38
154.0613 C6H8N3O2+ 1 154.0611 1.08
157.0609 C6H9N2O3+ 1 157.0608 1.16
165.0408 C6H5N4O2+ 3 165.0407 0.78
181.0724 CH15N3O5S+ 2 181.0727 -1.67
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
57.045 2151241.3 11
58.029 2450548.5 13
67.0293 3075539 17
68.0132 4247013.9 23
69.0085 179106099 999
69.9923 199459.8 1
70.0289 2149041.4 11
71.0241 2049349.5 11
71.0605 5103352.6 28
72.0445 1496609.5 8
81.0084 741838.2 4
81.0322 2299607.3 12
81.0448 2641247.5 14
82.0289 4380796.5 24
82.0401 4957311.4 27
83.0241 37401503.4 208
84.0319 6975027.2 38
85.0398 226234.2 1
86.0238 1246908.7 6
93.0084 7925038.2 44
94.0401 1470617.9 8
95.0241 623228.9 3
96.0193 694427 3
96.0557 260780.7 1
97.0398 6161647.8 34
98.0238 1485053.5 8
99.0556 182879.4 1
100.0394 3937890.6 21
107.0116 196447.6 1
107.0242 512665.6 2
109.0273 2469871.9 13
109.0398 2262891.9 12
110.0238 196255.1 1
110.0352 250334.2 1
111.0429 10597599.6 59
118.9911 925175.1 5
124.0143 2586727.1 14
124.0507 1570230.1 8
125.0347 259080.5 1
125.0584 209618.9 1
126.0666 962204.8 5
127.0503 6035357.5 33
137.0348 918777.6 5
138.0299 1206079.9 6
139.0378 26677197.6 148
139.0502 13627662.7 76
140.0454 861399.5 4
154.0613 5845601.6 32
157.0609 7810372.7 43
165.0408 207617.8 1
181.0724 721636.9 4
182.0565 1997087.554 11
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