ACCESSION: MSBNK-Eawag-EQ318204
RECORD_TITLE: Triflusulfuron-methyl; LC-ESI-QFT; MS2; CE: 60; 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 493.1108
MS$FOCUSED_ION: PRECURSOR_M/Z 493.1112
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: splash10-01ot-9140000000-d9a8a3b67248693c806d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0293 C2H3N2+ 1 55.0291 3.73
65.0386 C5H5+ 2 65.0386 0.98
67.0291 C3H3N2+ 1 67.0291 -0.07
69.0083 C2HN2O+ 1 69.0083 -0.42
69.0448 C3H5N2+ 1 69.0447 0.8
71.0603 C3H7N2+ 1 71.0604 -0.77
72.0443 C3H6NO+ 1 72.0444 -0.97
80.0242 C3H2N3+ 1 80.0243 -1.17
81.0321 C3H3N3+ 1 81.0321 -1.09
91.0542 C7H7+ 2 91.0542 -0.62
96.0556 C4H6N3+ 1 96.0556 -0.56
104.0494 C7H6N+ 2 104.0495 -0.53
106.0098 C3H2F2NO+ 1 106.0099 -0.91
106.0413 C7H6O+ 2 106.0413 -0.62
106.065 C7H8N+ 2 106.0651 -0.71
108.0055 C3HF3N+ 2 108.0056 -0.37
109.0646 C2H8FN3O+ 2 109.0646 0.44
114.0661 C4H8N3O+ 1 114.0662 -0.42
119.049 C3H6FN3O+ 3 119.0489 0.58
119.0603 C7H7N2+ 2 119.0604 -0.29
125.0321 C3H4F3N2+ 2 125.0321 -0.23
126.0161 C3H3F3NO+ 2 126.0161 0.2
134.0362 C8H6O2+ 3 134.0362 -0.3
134.0598 C3H7FN4O+ 3 134.0598 -0.23
138.0773 C5H8N5+ 1 138.0774 -0.88
139.0612 C5H7N4O+ 1 139.0614 -1.42
140.0453 FH5N6O2+ 2 140.0453 0.34
149.0596 C9H9O2+ 3 149.0597 -0.58
151.0113 C4H2F3N2O+ 3 151.0114 -0.62
152.0329 C5H4N4O2+ 1 152.0329 0.22
152.0466 C3H7FN3O3+ 5 152.0466 0.09
153.0632 C4H11NO5+ 2 153.0632 0.24
160.0391 C4H5FN4O2+ 3 160.0391 -0.03
166.0356 C5H4N5O2+ 2 166.036 -1.87
168.0377 C3H8N2O6+ 5 168.0377 0.31
176.0628 CH7F3N6O+ 6 176.0628 0.31
181.0592 C6H7N5O2+ 2 181.0594 -1.47
182.0672 C6H8N5O2+ 2 182.0673 -0.44
194.0736 C6H10F2N3O2+ 5 194.0736 0.31
213.0217 C9H9O4S+ 8 213.0216 0.49
221.0647 C12H9F2NO+ 9 221.0647 0.26
238.0908 C6H14N4O6+ 11 238.0908 -0.02
239.0748 C9H16FO4S+ 8 239.0748 0.15
244.0641 C8H8F2N5O2+ 10 244.0641 0.3
264.0701 C10H15FNO4S+ 11 264.07 0.33
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
55.0293 538940.1 2
65.0386 512021.1 2
67.0291 302265.6 1
69.0083 4386225.6 18
69.0448 1025675.1 4
71.0603 47406792.2 195
72.0443 903025.2 3
80.0242 486594.4 2
81.0321 1528632.9 6
91.0542 9074843 37
96.0556 242543927.8 999
104.0494 1053315.6 4
106.0098 606136.3 2
106.0413 880609.6 3
106.065 269203 1
108.0055 257737.3 1
109.0646 488330.2 2
114.0661 2390685.8 9
119.049 926600.9 3
119.0603 592867.6 2
125.0321 301451.7 1
126.0161 1374315.4 5
134.0362 1139142.3 4
134.0598 938537.7 3
138.0773 4738419.5 19
139.0612 1127602.9 4
140.0453 859063 3
149.0596 9485397.5 39
151.0113 15929350.1 65
152.0329 975649.6 4
152.0466 641607.4 2
153.0632 2266142 9
160.0391 740194.3 3
166.0356 1206348.5 4
168.0377 789029.9 3
176.0628 12250272.4 50
181.0592 244318.8 1
182.0672 3262916.7 13
194.0736 823013.7 3
213.0217 1155961.1 4
221.0647 277643.8 1
238.0908 5224926.1 21
239.0748 4933559.4 20
244.0641 6328609.9 26
264.0701 139340496 573
//
