ACCESSION: MSBNK-Eawag-EQ318255
RECORD_TITLE: Triflusulfuron-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 3182
CH$NAME: Triflusulfuron-methyl
CH$NAME: 2-[[4-(dimethylamino)-6-(2,2,2-trifluoroethoxy)-s-triazin-2-yl]carbamoylsulfamoyl]-3-methyl-benzoic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H19F3N6O6S
CH$EXACT_MASS: 492.10389
CH$SMILES: O=C(OC)c1cccc(c1S(=O)(=O)NC(=O)Nc2nc(nc(OCC(F)(F)F)n2)N(C)C)C
CH$IUPAC: InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)
CH$LINK: CAS
126535-15-7
CH$LINK: PUBCHEM
CID:92434
CH$LINK: INCHIKEY
IMEVJVISCHQJRM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
83452
CH$LINK: COMPTOX
DTXSID2032502
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 10.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 491.0971
MS$FOCUSED_ION: PRECURSOR_M/Z 491.0966
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: splash10-03di-1900000000-ca0e3449adac333072e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0097 C2HFN- 1 58.0099 -2.43
58.9937 C2FO- 1 58.9939 -2.48
61.9705 NOS- 1 61.9706 -1.75
66.0097 C2N3- 1 66.0098 -1.07
68.9957 CF3- 1 68.9958 -0.84
71.005 C2FN2- 1 71.0051 -1.12
78.0098 C3N3- 1 78.0098 0.12
79.0001 C2HF2O- 1 79.0001 -0.19
90.0097 C4N3- 1 90.0098 -0.34
99.0064 C2H2F3O- 1 99.0063 0.68
100.0077 C3HFN2O- 2 100.0078 -1.19
104.0129 C4N4- 1 104.0128 0.15
105.9605 CNO3S- 1 105.9604 0.97
106.0047 C4N3O- 1 106.0047 -0.14
106.0284 C4H2N4- 1 106.0285 -0.52
107.0363 C4H3N4- 1 107.0363 0.1
111.0112 C3FN4- 3 111.0112 -0.7
111.0675 C4H7N4- 1 111.0676 -0.9
113.0394 C4H4FN3- 3 113.0395 -0.57
118.0159 C4N5- 2 118.0159 -0.07
118.0284 C5H2N4- 1 118.0285 -0.72
121.052 C5H5N4- 1 121.052 0.08
123.0113 C4FN4- 3 123.0112 0.26
124.019 C4HFN4- 3 124.0191 -0.99
126.0108 C4HFN3O- 3 126.0109 -0.66
128.063 C5H7FN3- 4 128.0629 0.55
132.0316 C5H2N5- 2 132.0316 0.01
133.0156 C5HN4O- 1 133.0156 0.27
133.0394 C5H3N5- 1 133.0394 -0.03
134.0236 C5H2N4O- 1 134.0234 1.2
135.0312 C5H3N4O- 1 135.0312 0.04
136.0628 C5H6N5- 1 136.0629 -0.51
138.0221 C4HFN5- 3 138.0221 -0.63
138.0784 C5H8N5- 1 138.0785 -0.57
139.0061 C4FN4O- 3 139.0062 -0.31
147.0316 C6H3N4O- 2 147.0312 2.28
148.0392 C6H4N4O- 2 148.0391 1.15
148.0628 C6H6N5- 2 148.0629 -0.13
149.047 C6H5N4O- 2 149.0469 0.44
151.0061 C5FN4O- 3 151.0062 -0.28
152.0139 C5HFN4O- 3 152.014 -0.44
152.0378 C5H3FN5- 3 152.0378 -0.24
153.0217 C5H2FN4O- 3 153.0218 -0.93
160.0265 C6H2N5O- 3 160.0265 -0.02
161.0342 C6H3N5O- 3 161.0343 -0.42
166.0169 CH6F2NO6- 4 166.0169 0.32
166.0733 C6H8N5O- 2 166.0734 -0.74
167.0614 C6H6FN5- 5 167.0613 0.47
169.0529 C6H6FN4O- 3 169.0531 -1.14
176.0576 C3H11FNO6- 3 176.0576 0.12
196.0073 C8H6NO3S- 6 196.0074 -0.35
196.064 C7H7FN5O- 5 196.064 -0.01
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
58.0097 60130.9 2
58.9937 749164.2 31
61.9705 317899.8 13
66.0097 2767357.8 117
68.9957 3567932.5 151
71.005 540638.4 22
78.0098 237711 10
79.0001 4860947.9 205
90.0097 678233 28
99.0064 206282.8 8
100.0077 591896.9 25
104.0129 290882.7 12
105.9605 350438.2 14
106.0047 468276 19
106.0284 591559 25
107.0363 245535.7 10
111.0112 487669.4 20
111.0675 450708 19
113.0394 187398.9 7
118.0159 370430.2 15
118.0284 82826.2 3
121.052 351571.5 14
123.0113 149823.9 6
124.019 337343.9 14
126.0108 373526.4 15
128.063 251056.8 10
132.0316 532861.8 22
133.0156 178079.8 7
133.0394 1281548.1 54
134.0236 205229.6 8
135.0312 206146.1 8
136.0628 1937566.6 82
138.0221 544191 23
138.0784 2651841.8 112
139.0061 163900.9 6
147.0316 64418.5 2
148.0392 323905.8 13
148.0628 688160.8 29
149.047 228889.2 9
151.0061 1101084.4 46
152.0139 1823059.7 77
152.0378 1863437.9 78
153.0217 70190.3 2
154.0296 238148.966 10
160.0265 9166987 388
161.0342 23593207.7 999
166.0169 282163.5 11
166.0733 4269289.1 180
167.0614 638754.5 27
169.0529 301084.6 12
176.0576 6855925.9 290
181.0407 294394.8615 12
196.0073 1659453 70
196.064 1262287.9 53
//
