ACCESSION: MSBNK-Eawag-EQ318256
RECORD_TITLE: Triflusulfuron-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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: splash10-03xr-5900000000-74d1f1656979d4659aa3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0098 C2HFN- 1 58.0099 -1.05
58.9937 C2FO- 1 58.9939 -2.31
61.9705 NOS- 1 61.9706 -1.1
66.0097 C2N3- 1 66.0098 -1.22
68.9957 CF3- 1 68.9958 -0.99
71.0051 C2FN2- 1 71.0051 -0.42
78.0097 C3N3- 1 78.0098 -0.26
79.0001 C2HF2O- 1 79.0001 -0.44
90.0098 C4N3- 1 90.0098 -0.12
99.0064 C2H2F3O- 1 99.0063 0.37
100.0078 C3HFN2O- 2 100.0078 -0.39
104.0128 C4N4- 1 104.0128 -0.62
105.9605 CNO3S- 1 105.9604 0.21
106.0047 C4N3O- 1 106.0047 0.42
106.0285 C4H2N4- 1 106.0285 -0.14
107.0361 C4H3N4- 1 107.0363 -2.33
111.0112 C3FN4- 3 111.0112 -0.79
111.0677 C4H7N4- 1 111.0676 0.27
113.0395 C4H4FN3- 3 113.0395 0.41
118.016 C4N5- 2 118.0159 0.44
118.0286 C5H2N4- 1 118.0285 0.89
120.0443 C5H4N4- 1 120.0441 0.96
121.052 C5H5N4- 1 121.052 0.33
124.019 C4HFN4- 3 124.0191 -0.67
126.011 C4HFN3O- 3 126.0109 0.37
133.0155 C5HN4O- 1 133.0156 -0.78
133.0395 C5H3N5- 1 133.0394 0.5
134.0236 C5H2N4O- 1 134.0234 1.42
135.0312 C5H3N4O- 1 135.0312 -0.33
136.0628 C5H6N5- 1 136.0629 -0.65
138.0219 C4HFN5- 3 138.0221 -1.5
138.0784 C5H8N5- 1 138.0785 -0.57
139.0062 C4FN4O- 3 139.0062 0.56
149.0466 C6H5N4O- 1 149.0469 -1.57
151.0061 C5FN4O- 3 151.0062 -0.41
152.0138 C5HFN4O- 3 152.014 -1.43
152.0378 C5H3FN5- 3 152.0378 -0.11
160.0264 C6H2N5O- 3 160.0265 -0.33
161.0342 C6H3N5O- 3 161.0343 -0.49
166.0167 CH6F2NO6- 5 166.0169 -0.76
166.0734 C6H8N5O- 2 166.0734 -0.26
167.0611 C6H6FN5- 4 167.0613 -0.85
176.0576 C3H11FNO6- 3 176.0576 0.12
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
58.0098 36310.3 3
58.9937 2010187.5 211
61.9705 183237.3 19
66.0097 5054461.4 530
68.9957 3940052.1 413
71.0051 268399.6 28
78.0097 202132.4 21
79.0001 6969054.5 731
79.0176 438979.4095 46
90.0098 834404.7 87
99.0064 283315.4 29
100.0078 417041.8 43
104.0128 264766 27
105.9605 41483.3 4
106.0047 193443.8 20
106.0285 723173.2 75
107.0361 54020 5
111.0112 454597.3 47
111.0677 358928.3 37
113.0395 54999.4 5
118.016 445103 46
118.0286 71445.6 7
120.0443 41389.7 4
121.052 67760 7
124.019 225135.7 23
126.011 241811.2 25
132.0315 602568.8237 63
133.0155 179704.9 18
133.0395 478757.1 50
134.0236 60002.4 6
135.0312 60736.3 6
136.0628 2199677.9 230
138.0219 465388.4 48
138.0784 954116.6 100
139.0062 61253.2 6
149.0466 46841.5 4
151.0061 559879.7 58
152.0138 757173.1 79
152.0378 1630736.5 171
158.0108 146952.5144 15
160.0264 9513431.2 999
161.0342 7153647.3 751
166.0167 66609.3 6
166.0734 860140.3 90
167.0611 77537.1 8
176.0576 842345.2 88
196.0072 352986.0492 37
//
