ACCESSION: MSBNK-Eawag-EQ317005
RECORD_TITLE: Mesosulfuron-methyl; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 8.9 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-7900000000-731736e076c80af100d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0133 C2H2NO+ 1 56.0131 3.03
57.0449 C2H5N2+ 1 57.0447 2.55
58.0289 C2H4NO+ 1 58.0287 2.24
65.0386 C5H5+ 1 65.0386 0.98
68.0131 C3H2NO+ 1 68.0131 0
68.9971 C3HO2+ 1 68.9971 -0.08
69.0083 C2HN2O+ 1 69.0083 0.16
70.0287 C3H4NO+ 1 70.0287 -0.43
71.0603 C3H7N2+ 1 71.0604 -0.63
72.0443 C3H6NO+ 1 72.0444 -1.81
77.0385 C6H5+ 1 77.0386 -0.86
78.9848 CH3O2S+ 1 78.9848 0.29
79.0542 C6H7+ 1 79.0542 -0.59
81.0447 C4H5N2+ 1 81.0447 -0.18
82.0287 C4H4NO+ 1 82.0287 -0.25
83.0239 C3H3N2O+ 1 83.024 -0.95
89.0385 C7H5+ 1 89.0386 -0.97
90.0336 C6H4N+ 1 90.0338 -2.06
91.0542 C7H7+ 1 91.0542 -0.51
92.0257 C6H4O+ 1 92.0257 0.48
92.0494 C6H6N+ 1 92.0495 -0.71
93.0083 C4HN2O+ 1 93.0083 -0.96
95.0491 C6H7O+ 1 95.0491 -0.75
100.0392 C4H6NO2+ 1 100.0393 -0.65
104.0494 C7H6N+ 1 104.0495 -0.53
105.0336 C7H5O+ 1 105.0335 0.66
105.0447 C6H5N2+ 1 105.0447 -0.42
106.0398 C5H4N3+ 1 106.04 -1.73
106.0651 C7H8N+ 1 106.0651 0.04
107.0242 C5H3N2O+ 1 107.024 1.5
107.0492 C7H7O+ 1 107.0491 0.18
109.0271 C4H3N3O+ 1 109.0271 -0.03
109.0396 C5H5N2O+ 1 109.0396 -0.18
110.0236 C5H4NO2+ 1 110.0237 -0.5
111.0427 C4H5N3O+ 1 111.0427 -0.21
112.0504 C4H6N3O+ 1 112.0505 -0.79
113.0583 C4H7N3O+ 1 113.0584 -0.65
114.0549 C5H8NO2+ 1 114.055 -0.31
117.0445 C7H5N2+ 1 117.0447 -1.92
118.0287 C7H4NO+ 1 118.0287 -0.59
119.0365 C7H5NO+ 1 119.0366 -0.55
119.0604 C7H7N2+ 1 119.0604 0.13
120.0444 C7H6NO+ 1 120.0444 -0.25
124.0505 C5H6N3O+ 1 124.0505 -0.47
125.0345 C5H5N2O2+ 1 125.0346 -0.59
126.0185 C5H4NO3+ 1 126.0186 -0.95
127.0501 C5H7N2O2+ 1 127.0502 -0.74
129.0447 C8H5N2+ 2 129.0447 -0.27
132.0444 C8H6NO+ 2 132.0444 -0.08
133.0522 C8H7NO+ 1 133.0522 0.19
134.0599 C8H8NO+ 2 134.06 -0.82
135.0439 C8H7O2+ 2 135.0441 -0.78
138.0298 C5H4N3O2+ 1 138.0298 -0.09
138.0661 C6H8N3O+ 1 138.0662 -0.64
139.0501 C6H7N2O2+ 1 139.0502 -1.03
140.0453 C5H6N3O2+ 1 140.0455 -1.16
141.0531 C5H7N3O2+ 1 141.0533 -0.91
145.0396 C8H5N2O+ 2 145.0396 -0.27
146.0235 C8H4NO2+ 2 146.0237 -1.06
147.0313 C8H5NO2+ 2 147.0315 -0.95
147.0553 C8H7N2O+ 3 147.0553 -0.13
148.0393 C8H6NO2+ 2 148.0393 -0.3
150.0298 C6H4N3O2+ 2 150.0298 -0.15
156.0767 C6H10N3O2+ 1 156.0768 -0.6
157.0606 C6H9N2O3+ 1 157.0608 -0.82
162.0548 C9H8NO2+ 2 162.055 -1.02
165.0419 C8H7NO3+ 2 165.042 -1.06
166.0246 C6H4N3O3+ 2 166.0247 -0.59
167.0323 C6H5N3O3+ 1 167.0325 -1.33
173.0345 C9H5N2O2+ 3 173.0346 -0.14
182.056 C7H8N3O3+ 2 182.056 -0.26
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
56.0133 706558.1 5
57.0449 3243933.4 23
58.0289 1334271.8 9
65.0386 208652.9 1
68.0131 3019212.8 21
68.9971 5233580.6 38
69.0083 625330.1 4
70.0287 218628.9 1
71.0603 9678207.5 70
72.0443 1365427.8 9
77.0385 1819761 13
78.9848 485588.7 3
79.0542 4129430.7 30
81.0447 2885096.5 20
82.0287 6316720.7 45
83.0239 137392006.6 999
89.0385 511595.1 3
90.0336 716288.1 5
91.0542 405627 2
92.0257 1530534.6 11
92.0494 683360.5 4
93.0083 8883291.2 64
95.0491 2700311.7 19
100.0392 11257194.4 81
104.0494 13463851.6 97
105.0336 943058.6 6
105.0447 1973500.8 14
106.0398 213989.1 1
106.0651 2780136.1 20
107.0242 628254.6 4
107.0492 921340.6 6
109.0271 199059.7 1
109.0396 2317504.9 16
110.0236 573488.7 4
111.0427 483515.4 3
112.0504 548989.4 3
113.0583 377493 2
114.0549 528258.5 3
117.0445 1124169.4 8
118.0287 1668926.2 12
119.0365 2884235.7 20
119.0604 820911.5 5
120.0444 442837 3
124.0505 2766339 20
125.0345 216439.2 1
126.0185 584859.5 4
127.0501 1575445 11
129.0447 349119.6 2
132.0444 1850604.4 13
133.0522 365260.8 2
134.0599 1952308.2 14
135.0439 5731192.4 41
138.0298 975098.8 7
138.0661 401903.3 2
139.0501 51542981.7 374
140.0453 1379839.8 10
141.0531 1349178.3 9
145.0396 219479.3 1
146.0235 576779.9 4
147.0313 191408.2 1
147.0553 1513171.5 11
148.0393 450717.8 3
150.0298 630127.4 4
156.0767 3343671 24
157.0606 53233571.6 387
162.0548 19961874.6 145
165.0419 686619.7 4
166.0246 809703.8 5
167.0323 947288.5 6
173.0345 941158.2 6
182.056 26756785.6 194
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