ACCESSION: MSBNK-Eawag-EQ317701
RECORD_TITLE: Tembotrione; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-03dl-0079000000-176bcdde72ffe7751c9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  241.0857 C13H15F2S+ 3 241.0857 -0.14
  245.0783 C12H12F3O2+ 3 245.0784 -0.25
  259.0601 C14H11O5+ 4 259.0601 -0.04
  261.0312 C14H10ClO3+ 4 261.0313 -0.18
  262.0389 C12H13ClF2S+ 3 262.0389 0.01
  277.0263 C14H10ClO4+ 4 277.0262 0.24
  290.0242 C14H10O5S+ 2 290.0243 -0.64
  305.0476 C15H13O5S+ 2 305.0478 -0.72
  341.0243 C15H14ClO5S+ 2 341.0245 -0.58
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  241.0857 400955.7 12
  245.0783 188067.6 5
  259.0601 76858.3 2
  261.0312 16929988 519
  262.0389 18231829 559
  277.0263 245542 7
  290.0242 116253.1 3
  305.0476 13879539.7 425
  341.0243 32556172.6 999
//