ACCESSION: MSBNK-Eawag-EQ317006
RECORD_TITLE: Mesosulfuron-methyl; 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 3170
CH$NAME: Mesosulfuron-methyl
CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H21N5O9S2
CH$EXACT_MASS: 503.07807
CH$SMILES: O=C(Nc1nc(cc(OC)n1)OC)NS(=O)(=O)c2cc(CNS(C)(=O)=O)ccc2C(=O)OC
CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)
CH$LINK: CAS
208465-21-8
CH$LINK: PUBCHEM
CID:11409499
CH$LINK: INCHIKEY
NIFKBBMCXCMCAO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9584394
CH$LINK: COMPTOX
DTXSID6034712
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 8.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 504.0852
MS$FOCUSED_ION: PRECURSOR_M/Z 504.0853
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: splash10-001i-9500000000-9136dc741cbbb5f6bbdf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.81
56.0132 C2H2NO+ 1 56.0131 2.68
57.0449 C2H5N2+ 1 57.0447 2.72
58.0289 C2H4NO+ 1 58.0287 2.07
65.0386 C5H5+ 1 65.0386 0.82
67.0291 C3H3N2+ 1 67.0291 0.83
68.0131 C3H2NO+ 1 68.0131 0.44
68.9971 C3HO2+ 1 68.9971 0.06
69.0083 C2HN2O+ 1 69.0083 0.16
70.0287 C3H4NO+ 1 70.0287 -0.29
71.0603 C3H7N2+ 1 71.0604 -0.35
72.0443 C3H6NO+ 1 72.0444 -0.56
77.0385 C6H5+ 1 77.0386 -0.6
79.0542 C6H7+ 1 79.0542 -0.34
80.0368 C4H4N2+ 1 80.0369 -1.37
81.0447 C4H5N2+ 1 81.0447 -0.55
82.0287 C4H4NO+ 1 82.0287 -0.12
83.0239 C3H3N2O+ 1 83.024 -0.83
89.0385 C7H5+ 1 89.0386 -0.52
90.0338 C6H4N+ 1 90.0338 -0.62
91.0542 C7H7+ 1 91.0542 0.15
92.0257 C6H4O+ 1 92.0257 0.26
92.0494 C6H6N+ 1 92.0495 -1.26
93.0083 C4HN2O+ 1 93.0083 -0.74
94.0161 C4H2N2O+ 1 94.0162 -0.47
95.0491 C6H7O+ 1 95.0491 -0.43
96.0443 C5H6NO+ 1 96.0444 -0.52
100.0393 C4H6NO2+ 1 100.0393 -0.35
104.0494 C7H6N+ 1 104.0495 -0.25
105.0335 C7H5O+ 1 105.0335 0.18
105.0447 C6H5N2+ 1 105.0447 -0.42
105.0573 C7H7N+ 1 105.0573 -0.39
106.0651 C7H8N+ 1 106.0651 0.14
107.024 C5H3N2O+ 1 107.024 0.01
107.049 C7H7O+ 1 107.0491 -0.85
109.0271 C4H3N3O+ 1 109.0271 0.43
109.0396 C5H5N2O+ 1 109.0396 -0.63
110.0236 C5H4NO2+ 1 110.0237 -0.23
111.0427 C4H5N3O+ 1 111.0427 0.15
112.0506 C4H6N3O+ 1 112.0505 0.28
113.0582 C4H7N3O+ 1 113.0584 -1.27
114.0549 C5H8NO2+ 1 114.055 -0.83
117.0446 C7H5N2+ 1 117.0447 -0.81
118.0286 C7H4NO+ 1 118.0287 -0.85
119.0365 C7H5NO+ 1 119.0366 -0.21
119.0604 C7H7N2+ 1 119.0604 0.3
120.0444 C7H6NO+ 1 120.0444 0.08
124.0504 C5H6N3O+ 1 124.0505 -1.03
125.0345 C5H5N2O2+ 1 125.0346 -0.83
127.0501 C5H7N2O2+ 1 127.0502 -0.5
129.0446 C8H5N2+ 2 129.0447 -0.89
132.0444 C8H6NO+ 1 132.0444 0.07
133.0521 C8H7NO+ 2 133.0522 -0.72
134.06 C8H8NO+ 2 134.06 -0.45
135.0439 C8H7O2+ 2 135.0441 -0.78
137.0221 C5H3N3O2+ 1 137.022 0.97
138.0297 C5H4N3O2+ 1 138.0298 -0.6
139.0501 C6H7N2O2+ 1 139.0502 -0.89
140.0454 C5H6N3O2+ 1 140.0455 -0.52
141.053 C5H7N3O2+ 1 141.0533 -1.69
145.0398 C8H5N2O+ 2 145.0396 0.9
146.0236 C8H4NO2+ 2 146.0237 -0.58
147.0553 C8H7N2O+ 3 147.0553 0.28
150.0296 C6H4N3O2+ 1 150.0298 -1.55
156.0765 C6H10N3O2+ 1 156.0768 -1.75
157.0607 C6H9N2O3+ 1 157.0608 -0.56
162.0548 C9H8NO2+ 2 162.055 -0.65
165.0419 C8H7NO3+ 2 165.042 -0.69
166.0246 C6H4N3O3+ 2 166.0247 -0.71
167.0322 C6H5N3O3+ 1 167.0325 -2.29
182.056 C7H8N3O3+ 2 182.056 0.01
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
53.0023 267844.4 2
56.0132 1404534.7 11
57.0449 3936419.6 31
58.0289 908219.4 7
65.0386 902167 7
67.0291 404930.3 3
68.0131 4536207.9 36
68.9971 7534269.6 60
69.0083 1228545.6 9
70.0287 706339.3 5
71.0603 9541924.3 77
72.0443 1021921.4 8
77.0385 3440493.3 27
79.0542 4232809.9 34
80.0368 252086.3 2
81.0447 3158656.5 25
82.0287 7863233.3 63
83.0239 123689371.6 999
89.0385 499410 4
90.0338 1849282.2 14
91.0542 398413.4 3
92.0257 3701130.5 29
92.0494 786843.1 6
93.0083 18965751.6 153
94.0161 494302.3 3
95.0491 5620715.7 45
96.0443 375960.1 3
100.0393 6788441.5 54
104.0494 13845908.7 111
105.0335 1319288.9 10
105.0447 3387584.1 27
105.0573 179734.5 1
106.0651 1948201.7 15
107.024 759750.8 6
107.049 716805.4 5
109.0271 674656.6 5
109.0396 2083821.7 16
110.0236 397585.2 3
111.0427 648257.9 5
112.0506 828796.2 6
113.0582 431158.8 3
114.0549 185047 1
117.0446 824453.6 6
118.0286 4092069.4 33
119.0365 3431754.9 27
119.0604 667931.1 5
120.0444 422780.1 3
124.0504 1048656.8 8
125.0345 213771.4 1
127.0501 2133503.6 17
129.0446 358983.3 2
132.0444 839577.4 6
133.0521 440760.1 3
134.06 1953970.2 15
135.0439 4221807.2 34
137.0221 216321.7 1
138.0297 1915543.5 15
139.0501 31212173.3 252
140.0454 1971315.8 15
141.053 789998.7 6
145.0398 164631.8 1
146.0236 387771.5 3
147.0553 360617.9 2
150.0296 132082.3 1
156.0765 751680.2 6
157.0607 18794696.5 151
162.0548 5600531.3 45
165.0419 522769.7 4
166.0246 1236610.9 9
167.0322 394103.2 3
182.056 3722552.4 30
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