ACCESSION: MSBNK-Eawag-EA274012
RECORD_TITLE: Tritosulfuron; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-01ot-0900000000-920879b44669d00c60d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9947 CF3+ 1 68.9947 0.42
69.0083 C2HN2O+ 1 69.0083 -0.13
75.9994 C2F2N+ 1 75.9993 0.77
83.024 C3H3N2O+ 1 83.024 0.01
91.0103 C2HF2N2+ 1 91.0102 0.65
91.9942 C2F2NO+ 1 91.9942 -0.18
95.0293 C6H4F+ 2 95.0292 1.32
102.034 C7H4N+ 2 102.0338 1.71
110.0212 C3H3F3N+ 1 110.0212 0.27
113.0398 C6H6FO+ 2 113.0397 0.98
114.0276 C6H4F2+ 2 114.0276 0.11
123.0354 C6H4FN2+ 3 123.0353 0.63
125.0197 C7H3F2+ 2 125.0197 -0.34
125.0457 C4H5N4O+ 1 125.0458 -0.62
127.0478 C3H6F3N2+ 1 127.0478 0.32
130.04 C7H4N3+ 2 130.04 0.13
133.0209 C4H3F2N2O+ 2 133.0208 0.94
137.0269 C4H9O3S+ 3 137.0267 1.59
138.0275 C8H4F2+ 3 138.0276 -0.57
139.0107 C3H2F3N2O+ 4 139.0114 -4.77
140.0308 C7H4F2N+ 3 140.0306 1.41
142.0221 C2H3F3N3O+ 2 142.0223 -1.43
144.0006 C9HFO+ 3 144.0006 -0.31
145.026 C7H4F3+ 2 145.026 0.41
148.0197 C8H3FNO+ 4 148.0193 2.38
148.0307 CH9FN2O3S+ 5 148.0312 -3.53
152.0436 C9H6F2+ 3 152.0432 2.45
153.0272 C4H4F3N2O+ 2 153.027 1.02
165.022 C8H4FNO2+ 4 165.0221 -0.23
168.0256 C8H4F2NO+ 4 168.0255 0.44
173.0462 C5H6FN4O2+ 4 173.0469 -4.45
175.0418 C2H10FN3O3S+ 7 175.0421 -1.9
193.0528 C5H7F2N4O2+ 6 193.0532 -1.86
195.0488 C5H6F3N4O+ 3 195.0488 -0.21
219.0319 C4H7F4N4S+ 8 219.0322 -1.58
221.028 C6H4F3N4O2+ 7 221.0281 -0.35
325.9663 C9HF5N3O3S+ 3 325.9653 2.98
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
68.9947 36005.7 13
69.0083 73865.7 27
75.9994 8889.8 3
83.024 89505.9 33
91.0103 16597.3 6
91.9942 46926.7 17
95.0293 9123.8 3
102.034 6291.4 2
110.0212 1829119.6 688
113.0398 5814.9 2
114.0276 25832.1 9
123.0354 101709.2 38
125.0197 36059.2 13
125.0457 8982.4 3
127.0478 314912.2 118
130.04 184789.6 69
133.0209 22775.2 8
137.0269 8025.3 3
138.0275 27721.4 10
139.0107 6551 2
140.0308 23767.9 8
142.0221 5319.4 2
144.0006 47003.1 17
145.026 2652401.4 999
148.0197 15648 5
148.0307 16757.6 6
152.0436 4106.8 1
153.0272 4285.4 1
165.022 6368.1 2
168.0256 102691.9 38
173.0462 7322.9 2
175.0418 6462.8 2
193.0528 13654.8 5
195.0488 140557.3 52
219.0319 7445.1 2
221.028 52377.4 19
325.9663 5917 2
//
