ACCESSION: MSBNK-Eawag-EA274006
RECORD_TITLE: Tritosulfuron; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-01ot-0900000000-90712e076a3cab37cb71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9946 CF3+ 1 68.9947 -0.31
69.0084 C2HN2O+ 1 69.0083 0.45
75.9993 C2F2N+ 1 75.9993 -0.29
83.024 C3H3N2O+ 1 83.024 0.37
91.0102 C2HF2N2+ 1 91.0102 -0.78
91.9942 C2F2NO+ 1 91.9942 0.04
95.0293 C6H4F+ 2 95.0292 1
110.0212 C3H3F3N+ 1 110.0212 -0.18
123.0352 C6H4FN2+ 3 123.0353 -0.51
125.0197 C7H3F2+ 2 125.0197 0.06
127.0478 C3H6F3N2+ 1 127.0478 0.24
130.04 C4H6F4+ 2 130.04 -0.11
133.021 C4H3F2N2O+ 2 133.0208 1.39
138.0275 C8H4F2+ 3 138.0276 -0.57
140.0308 C7H4F2N+ 3 140.0306 0.84
144.0004 C4F2N3O+ 3 144.0004 0.32
145.0259 C7H4F3+ 2 145.026 -0.08
148.0191 C3H2F2N4O+ 4 148.0191 -0.06
148.0312 CH9FN2O3S+ 6 148.0312 -0.42
168.0255 C8H4F2NO+ 4 168.0255 -0.22
175.0416 C2H10FN3O3S+ 6 175.0421 -3.21
193.0529 C5H7F2N4O2+ 5 193.0532 -1.44
195.049 C10H7F2NO+ 2 195.049 -0.32
196.0754 C8H9FN4O+ 2 196.0755 -0.51
221.0282 C11H5F2NO2+ 8 221.0283 -0.35
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
68.9946 74306.7 20
69.0084 133805.7 36
75.9993 15229.1 4
83.024 153272.3 41
91.0102 42672.4 11
91.9942 88686.8 23
95.0293 23623.6 6
110.0212 2539746.8 684
123.0352 134820.2 36
125.0197 60018.5 16
127.0478 439582.4 118
130.04 294597 79
133.021 31613.6 8
138.0275 41848.2 11
140.0308 45370.8 12
144.0004 69388.2 18
145.0259 3704912.3 999
148.0191 28069.6 7
148.0312 43246.6 11
168.0255 173467.6 46
175.0416 12771.9 3
193.0529 18624.5 5
195.049 175777.8 47
196.0754 9386.3 2
221.0282 85701.6 23
//
