ACCESSION: MSBNK-Eawag-EA274005
RECORD_TITLE: Tritosulfuron; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2740
CH$NAME: Tritosulfuron
CH$NAME: N-{[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]carbamoyl}-2-(trifluoromethyl)benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H9F6N5O4S
CH$EXACT_MASS: 445.0279
CH$SMILES: c1c(S(=O)(=O)NC(Nc2nc(nc(n2)C(F)(F)F)OC)=O)c(C(F)(F)F)ccc1
CH$IUPAC: InChI=1S/C13H9F6N5O4S/c1-28-11-21-8(13(17,18)19)20-9(23-11)22-10(25)24-29(26,27)7-5-3-2-4-6(7)12(14,15)16/h2-5H,1H3,(H2,20,21,22,23,24,25)
CH$LINK: CAS
142469-14-5
CH$LINK: PUBCHEM
CID:11657899
CH$LINK: INCHIKEY
KVEQCVKVIFQSGC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9832635
CH$LINK: COMPTOX
DTXSID9057975
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
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 7500
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$FOCUSED_ION: BASE_PEAK 446.0345
MS$FOCUSED_ION: PRECURSOR_M/Z 446.0352
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$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0002-0900000000-9642de410c633536336e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0288 C2H4NO+ 1 58.0287 0.69
68.9947 CF3+ 1 68.9947 1.14
69.0083 C2HN2O+ 1 69.0083 -0.28
75.9991 C2F2N+ 1 75.9993 -2.52
83.024 C3H3N2O+ 1 83.024 0.37
91.9941 C2F2NO+ 1 91.9942 -2.03
110.0212 C3H3F3N+ 1 110.0212 0.18
114.0278 C6H4F2+ 2 114.0276 1.95
120.0207 C7H4O2+ 2 120.0206 0.58
125.0459 C4H5N4O+ 1 125.0458 0.82
127.0478 C3H6F3N2+ 1 127.0478 0.48
130.04 C7H4N3+ 2 130.04 0.05
133.021 C4H3F2N2O+ 2 133.0208 1.39
137.026 C4H9O3S+ 5 137.0267 -4.9
138.0274 C3H3F3N3+ 3 138.0274 -0.06
142.0221 C2H3F3N3O+ 2 142.0223 -1.29
144.0005 C9HFO+ 3 144.0006 -0.65
145.026 C7H4F3+ 2 145.026 0.13
148.0192 C3H2F2N4O+ 4 148.0191 0.35
148.0315 CH9FN2O3S+ 3 148.0312 2.01
153.0277 C4H4F3N2O+ 3 153.027 4.22
153.0403 C5H5N4O2+ 2 153.0407 -2.82
165.9957 C2H3FN4O2S+ 3 165.9955 0.81
168.0255 C8H4F2NO+ 4 168.0255 -0.1
173.0469 C5H6FN4O2+ 2 173.0469 -0.17
175.0427 C2H10FN3O3S+ 3 175.0421 3.07
184.0062 C7H6NO3S+ 7 184.0063 -0.22
186.0023 C2H4F2N4O2S+ 4 186.0018 2.77
193.0529 C5H7F2N4O2+ 5 193.0532 -1.49
195.0488 C5H6F3N4O+ 3 195.0488 0.14
196.0748 C8H9FN4O+ 5 196.0755 -3.32
200.0173 C3H6F2N4O2S+ 6 200.0174 -0.32
201.0219 C6H3F2N4O2+ 6 201.0219 0.01
219.032 C4H7F4N4S+ 7 219.0322 -0.99
221.0282 C6H4F3N4O2+ 8 221.0281 0.33
231.9875 C8H4F2NO3S+ 4 231.9874 0.36
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
58.0288 18972.8 4
68.9947 25489.1 6
69.0083 115736.2 27
75.9991 15246.4 3
83.024 192620.5 45
91.9941 45323.3 10
110.0212 2215964.7 529
114.0278 13411.2 3
120.0207 16927.5 4
125.0459 14529.3 3
127.0478 1006282.2 240
130.04 204538.6 48
133.021 12179.6 2
137.026 8833.6 2
138.0274 57644.2 13
142.0221 18028.6 4
144.0005 61928.6 14
145.026 4184108 999
148.0192 14608.7 3
148.0315 47534.4 11
153.0277 10074.7 2
153.0403 14866.5 3
165.9957 24260.4 5
168.0255 303901 72
173.0469 39559.2 9
175.0427 66242.5 15
184.0062 37370 8
186.0023 32653.6 7
193.0529 65606.1 15
195.0488 1400069.9 334
196.0748 8192.5 1
200.0173 19631.7 4
201.0219 25285.9 6
219.032 46108.9 11
221.0282 611412.2 145
231.9875 34286.9 8
//
