ACCESSION: MSBNK-Eawag-EQ317702
RECORD_TITLE: Tembotrione; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3177
CH$NAME: Tembotrione
CH$NAME: 2-{2-Chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}-1,3-cyclohexanedione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H16ClF3O6S
CH$EXACT_MASS: 440.03082
CH$SMILES: O=C(c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C)C2C(=O)CCCC2=O
CH$IUPAC: InChI=1S/C17H16ClF3O6S/c1-28(25,26)13-6-5-9(15(18)10(13)7-27-8-17(19,20)21)16(24)14-11(22)3-2-4-12(14)23/h5-6,14H,2-4,7-8H2,1H3
CH$LINK: CAS
335104-84-2
CH$LINK: PUBCHEM
CID:11556911
CH$LINK: INCHIKEY
IUQAXCIUEPFPSF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9731688
CH$LINK: COMPTOX
DTXSID5047037
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 9.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 458.0644
MS$FOCUSED_ION: PRECURSOR_M/Z 441.0381
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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-03di-0093000000-d1d87847df3500d95729
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
184.9999 C6H8ClF2S+ 2 184.9998 0.37
230.0573 C13H10O4+ 3 230.0574 -0.26
233.0362 C13H10ClO2+ 2 233.0364 -0.62
241.0857 C13H15F2S+ 3 241.0857 -0.1
242.0572 C12H12F2OS+ 4 242.0571 0.27
242.0933 C13H16F2S+ 2 242.0935 -1.11
243.065 C12H13F2OS+ 4 243.065 0.25
245.0444 C13H9O5+ 4 245.0444 -0.04
245.0784 C12H12F3O2+ 3 245.0784 -0.04
246.0343 C13H10O3S+ 3 246.0345 -0.84
259.0602 C14H11O5+ 4 259.0601 0.19
260.0234 C14H9ClO3+ 4 260.0235 -0.17
261.0312 C14H10ClO3+ 4 261.0313 -0.18
262.0389 C12H13ClF2S+ 3 262.0389 -0.18
277.0261 C12H12ClF2OS+ 5 277.026 0.37
289.016 C14H9O5S+ 1 289.0165 -1.94
290.0241 C14H10O5S+ 2 290.0243 -0.95
305.0475 C15H13O5S+ 2 305.0478 -0.99
306.055 C15H14O5S+ 1 306.0556 -2.14
341.0242 C15H14ClO5S+ 2 341.0245 -0.88
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
184.9999 93339.2 2
230.0573 628153 18
233.0362 206362.3 6
241.0857 2864920.8 86
242.0572 191877.6 5
242.0933 307169.1 9
243.065 609447.7 18
245.0444 522599.5 15
245.0784 37032.7 1
246.0343 876731.2 26
259.0602 358116.4 10
260.0234 199654.2 6
261.0312 16367407.7 493
262.0389 33099753.6 999
277.0261 842863.6 25
289.016 35481.4 1
290.0241 684338.6 20
305.0475 17609774.6 531
306.055 88494.5 2
341.0242 6845247.1 206
//
