ACCESSION: MSBNK-Eawag-EQ317703
RECORD_TITLE: Tembotrione; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-03di-0091000000-9b20dc9ff9a27c54c329
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0283 C7H5O2+ 1 121.0284 -0.71
  147.0442 C9H7O2+ 1 147.0441 0.64
  149.023 C6H7F2S+ 2 149.0231 -0.97
  166.9891 C8H4ClO2+ 1 166.9894 -2.06
  178.0176 C10H7ClO+ 1 178.018 -1.99
  184.9999 C6H8ClF2S+ 2 184.9998 0.53
  197.0593 C13H9O2+ 1 197.0597 -2.16
  198.0671 C13H10O2+ 1 198.0675 -2.38
  199.0752 C13H11O2+ 1 199.0754 -0.68
  202.0621 C10H12F2S+ 2 202.0622 -0.49
  205.0411 C12H10ClO+ 1 205.0415 -1.65
  211.0057 C9H7O4S+ 2 211.006 -1.36
  213.0543 C11H11F2S+ 2 213.0544 -0.54
  213.091 C14H13O2+ 2 213.091 -0.17
  214.0622 C11H12F2S+ 2 214.0622 -0.14
  215.0255 C13H8ClO+ 1 215.0258 -1.3
  219.0206 C12H8ClO2+ 2 219.0207 -0.47
  220.0285 C12H9ClO2+ 2 220.0286 -0.27
  227.0701 C12H13F2S+ 3 227.0701 0.11
  230.0572 C11H12F2OS+ 3 230.0571 0.07
  232.0268 C11H8ClF3+ 1 232.0261 3.09
  232.0377 C9H9FO6+ 3 232.0378 -0.08
  233.0363 C13H10ClO2+ 2 233.0364 -0.44
  240.0779 C13H14F2S+ 3 240.0779 0.21
  241.0857 C13H15F2S+ 3 241.0857 -0.1
  242.0571 C12H12F2OS+ 4 242.0571 -0.14
  242.0934 C13H16F2S+ 2 242.0935 -0.7
  243.065 C12H13F2OS+ 4 243.065 0
  245.0445 C13H9O5+ 4 245.0444 0.04
  246.0343 C13H10O3S+ 3 246.0345 -0.8
  246.0524 C13H10O5+ 4 246.0523 0.71
  259.0601 C14H11O5+ 4 259.0601 -0.04
  260.0234 C14H9ClO3+ 4 260.0235 -0.17
  261.0312 C14H10ClO3+ 4 261.0313 -0.26
  262.0388 C12H13ClF2S+ 3 262.0389 -0.26
  272.0136 C14H8O4S+ 3 272.0138 -0.59
  277.0261 C12H12ClF2OS+ 5 277.026 0.3
  287.0372 C15H11O4S+ 3 287.0373 -0.34
  289.0163 C14H9O5S+ 2 289.0165 -0.8
  290.024 C14H10O5S+ 1 290.0243 -1.09
  291.0315 C14H11O5S+ 1 291.0322 -2.41
  305.0475 C15H13O5S+ 2 305.0478 -1.08
  341.0241 C15H14ClO5S+ 2 341.0245 -1.23
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  121.0283 132522.5 3
  147.0442 68512 1
  149.023 178836.5 4
  166.9891 854625.6 22
  178.0176 113542.6 2
  184.9999 884963 23
  197.0593 78250 2
  198.0671 43933.6 1
  199.0752 97803.9 2
  202.0621 601799.4 15
  205.0411 221504.1 5
  211.0057 130323 3
  213.0543 78259.7 2
  213.091 319631.3 8
  214.0622 261142.9 6
  215.0255 42854.1 1
  219.0206 126231.8 3
  220.0285 172272.3 4
  227.0701 311601.4 8
  230.0572 541659.6 14
  232.0268 39905.5 1
  232.0377 143175.5 3
  233.0363 1152285.5 30
  240.0779 452004.3 11
  241.0495 488908.3255 12
  241.0857 4141270 108
  242.0571 1954019.4 51
  242.0934 816274.1 21
  243.065 2149153.5 56
  245.0445 368147.1 9
  246.0343 1700395.8 44
  246.0524 93679.6 2
  259.0601 148972.9 3
  260.0234 1857877.3 48
  261.0312 5632818 148
  262.0388 38003908.2 999
  272.0136 85813.2 2
  277.0261 1141362.9 30
  287.0372 91178.5 2
  289.0163 681685.3 17
  290.024 3082589 81
  291.0315 172041.8 4
  305.0475 6990960.5 183
  341.0241 1196239.1 31
//