ACCESSION: MSBNK-Eawag-EA274010
RECORD_TITLE: Tritosulfuron; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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: splash10-0002-0920000000-3459e8c0769918257d57
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0286 C2H4NO+ 1 58.0287 -1.55
68.9946 CF3+ 1 68.9947 -0.31
69.0084 C2HN2O+ 1 69.0083 0.45
83.024 C3H3N2O+ 1 83.024 -0.11
110.0212 C3H3F3N+ 1 110.0212 0.27
120.0209 C7H4O2+ 2 120.0206 2.41
125.0463 C4H5N4O+ 2 125.0458 4.34
127.0478 C3H6F3N2+ 1 127.0478 0.32
130.04 C4H6F4+ 3 130.04 0.2
138.0274 C3H3F3N3+ 3 138.0274 0.38
142.0227 C7H4F2O+ 2 142.0225 1.39
144.0006 C9HFO+ 3 144.0006 -0.17
145.026 C7H4F3+ 2 145.026 0.41
148.0316 CH9FN2O3S+ 3 148.0312 2.62
153.0409 C5H5N4O2+ 2 153.0407 1.23
165.022 C8H4FNO2+ 4 165.0221 -0.23
165.996 C2H3FN4O2S+ 3 165.9955 2.61
168.0255 C8H4F2NO+ 4 168.0255 -0.1
173.0469 C5H6FN4O2+ 2 173.0469 -0.06
175.0426 C2H10FN3O3S+ 3 175.0421 2.62
184.0064 C7H6NO3S+ 6 184.0063 0.43
186.002 C2H4F2N4O2S+ 3 186.0018 1.16
186.9855 C2H3F2N3O3S+ 5 186.9858 -1.28
193.0534 C10H8FNO2+ 5 193.0534 0.17
195.0488 C5H6F3N4O+ 3 195.0488 0.09
199.0263 C3H6F5NO3+ 6 199.0262 0.07
200.0174 C3H6F2N4O2S+ 6 200.0174 0.18
201.0218 C6H3F2N4O2+ 6 201.0219 -0.29
206.0083 C7H6F2NO2S+ 4 206.0082 0.43
208.988 C7H4F3O2S+ 4 208.9879 0.42
219.0321 C4H7F4N4S+ 7 219.0322 -0.44
220.0442 C11H6F2N2O+ 4 220.0443 -0.18
221.0281 C6H4F3N4O2+ 7 221.0281 -0.03
231.9874 C8H4F2NO3S+ 4 231.9874 -0.12
325.964 C9HF5N3O3S+ 2 325.9653 -4.05
363.0173 C12H7F4N4O3S+ 3 363.017 1.05
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
58.0286 5898.9 1
68.9946 6476.8 1
69.0084 20326.6 5
83.024 76576.6 20
110.0212 627606 169
120.0209 17218.2 4
125.0463 12082.5 3
127.0478 695296.3 187
130.04 52526.7 14
138.0274 21316.2 5
142.0227 10941.8 2
144.0006 8256.6 2
145.026 2825360.8 762
148.0316 22608.5 6
153.0409 11196.3 3
165.022 10343 2
165.996 14405.5 3
168.0255 120894.6 32
173.0469 30610 8
175.0426 54296.7 14
184.0064 32061.6 8
186.002 105178 28
186.9855 6144.1 1
193.0534 67710.1 18
195.0488 3701805.3 999
199.0263 12742.9 3
200.0174 24904.3 6
201.0218 17002.6 4
206.0083 16251.7 4
208.988 273749.9 73
219.0321 22996.5 6
220.0442 25854.5 6
221.0281 1527568.3 412
231.9874 141402.8 38
325.964 9788.5 2
363.0173 23764.7 6
//
