ACCESSION: MSBNK-Eawag-EA274011
RECORD_TITLE: Tritosulfuron; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-0002-0900000000-1db552b08381d2bae785
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0288 C2H4NO+ 1 58.0287 0.69
68.9947 CF3+ 1 68.9947 1
69.0083 C2HN2O+ 1 69.0083 0.16
75.9995 C2F2N+ 1 75.9993 1.69
83.0241 C3H3N2O+ 1 83.024 0.73
91.0104 C2HF2N2+ 1 91.0102 2.19
91.9943 C2F2NO+ 1 91.9942 0.26
110.0213 C3H3F3N+ 1 110.0212 0.73
114.0278 C6H4F2+ 2 114.0276 1.95
120.0209 C7H4O2+ 3 120.0206 3.08
123.0356 C6H4FN2+ 2 123.0353 2.58
125.02 C7H3F2+ 2 125.0197 1.82
125.0458 C4H5N4O+ 1 125.0458 -0.22
127.0479 C3H6F3N2+ 1 127.0478 1.11
130.0401 C4H6F4+ 3 130.04 0.5
133.021 C4H3F2N2O+ 2 133.0208 1.31
138.0275 C8H4F2+ 3 138.0276 -0.35
139.0118 C3H2F3N2O+ 2 139.0114 3.14
140.0308 C7H4F2N+ 3 140.0306 0.84
142.0226 C7H4F2O+ 2 142.0225 0.69
144.0004 C4F2N3O+ 3 144.0004 0.25
145.026 C7H4F3+ 2 145.026 0.34
148.0194 C8H3FNO+ 5 148.0193 0.35
148.0315 CH9FN2O3S+ 3 148.0312 2.01
152.0436 C9H6F2+ 3 152.0432 2.45
153.0274 C4H4F3N2O+ 1 153.027 2.13
153.04 C5H5N4O2+ 3 153.0407 -4.72
165.0224 C8H4FNO2+ 7 165.0221 2.19
165.9954 C2H3FN4O2S+ 4 165.9955 -0.58
168.0257 C8H4F2NO+ 5 168.0255 0.85
173.0473 C5H6FN4O2+ 5 173.0469 2.02
175.0427 C2H10FN3O3S+ 3 175.0421 3.25
184.0065 C7H6NO3S+ 6 184.0063 0.98
186.0019 C2H4F2N4O2S+ 3 186.0018 1
193.0533 C10H8FNO2+ 3 193.0534 -0.46
195.0489 C5H6F3N4O+ 2 195.0488 0.5
199.0263 C3H6F5NO3+ 6 199.0262 0.22
200.0171 C3H6F2N4O2S+ 9 200.0174 -1.52
208.9881 C7H4F3O2S+ 4 208.9879 1.05
221.0282 C11H5F2NO2+ 8 221.0283 -0.44
231.9874 C8H4F2NO3S+ 4 231.9874 -0.25
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
58.0288 15762.6 5
68.9947 19042 6
69.0083 87570.4 29
75.9995 8244.1 2
83.0241 128194.1 43
91.0104 6637.3 2
91.9943 27829.4 9
110.0213 1646240.4 560
114.0278 7185.1 2
120.0209 8781 2
123.0356 13689.3 4
125.02 6950.4 2
125.0458 14034.3 4
127.0479 759965.5 258
130.0401 158949.1 54
133.021 12582.5 4
138.0275 32340.4 11
139.0118 4604 1
140.0308 11400.7 3
142.0226 13246.9 4
144.0004 39999 13
145.026 2933415.2 999
148.0194 6569.5 2
148.0315 28037.3 9
152.0436 5099.2 1
153.0274 3978 1
153.04 6304.4 2
165.0224 14595.2 4
165.9954 11042.8 3
168.0257 208501.3 71
173.0473 21685.2 7
175.0427 41116 14
184.0065 19202.9 6
186.0019 29352.7 9
193.0533 53056.7 18
195.0489 1035889.6 352
199.0263 13228.8 4
200.0171 8966.1 3
208.9881 20232 6
221.0282 421856.8 143
231.9874 26462.4 9
//
