ACCESSION: MSBNK-LCSB-LU033956
RECORD_TITLE: Tembotrione; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 339
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4471
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4470
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Tembotrione
CH$NAME: 2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₆ClF₃O₆S
CH$EXACT_MASS: 440.0308
CH$SMILES: CS(=O)(=O)C1=C(COCC(F)(F)F)C(Cl)=C(C=C1)C(=O)C1C(=O)CCCC1=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$LINK: CHEBI 132273
CH$LINK: PUBCHEM CID:11556911
CH$LINK: INCHIKEY IUQAXCIUEPFPSF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9731688

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.872 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 291.0599
MS$FOCUSED_ION: PRECURSOR_M/Z 439.0235
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2108257.75
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 2.99.2

PK$SPLASH: splash10-0gc9-8940000000-e59a1d7dd3ce2c536ed7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0239 C4H3- 1 51.024 -1.6
  63.9624 O2S- 1 63.9624 -0.4
  68.9958 CF3- 1 68.9958 0.49
  93.0347 C6H5O- 2 93.0346 0.67
  117.0345 C8H5O- 2 117.0346 -0.71
  139.0554 C11H7- 4 139.0553 0.47
  143.0504 C10H7O- 3 143.0502 0.81
  169.0658 C12H9O- 5 169.0659 -0.81
  183.0452 C12H7O2- 10 183.0452 0.11
  184.0529 C12H8O2- 9 184.053 -0.45
  195.045 C13H7O2- 10 195.0452 -0.66
  197.0607 C13H9O2- 7 197.0608 -0.62
  223.0404 C14H7O3- 12 223.0401 1.55
  224.0478 C12H10F2S- 9 224.0477 0.34
  226.064 C9H13F3OS- 9 226.0645 -1.93
  237.0556 C13H11F2S- 11 237.0555 0.36
  238.0638 C15H10O3- 9 238.0635 0.93
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.0239 14376.1 999
  63.9624 5196 361
  68.9958 9445.9 656
  93.0347 7747.7 538
  117.0345 2659.5 184
  139.0554 4310.1 299
  143.0504 2959.4 205
  169.0658 6677.7 464
  183.0452 9236 641
  184.0529 2704 187
  195.045 4124.9 286
  197.0607 7727.5 536
  223.0404 3524.2 244
  224.0478 5589 388
  226.064 2094.2 145
  237.0556 7203.3 500
  238.0638 2208.1 153
//