ACCESSION: MSBNK-LCSB-LU033952
RECORD_TITLE: Tembotrione; LC-ESI-QFT; MS2; CE: 30; 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 4503
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4501
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 3160110.44043
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$SPLASH: splash10-0udi-0010900000-6316802d4bd7416d8620
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9861 CH3O2S- 1 78.9859 2.22
  80.9651 HO3S- 1 80.9652 -1.25
  195.0811 C14H11O- 3 195.0815 -2.42
  197.061 C13H9O2- 7 197.0608 1.01
  238.0635 C15H10O3- 9 238.0635 -0.03
  239.0714 C15H11O3- 8 239.0714 0.1
  241.087 C15H13O3- 6 241.087 0.05
  258.0533 C14H10O5- 8 258.0534 -0.16
  303.0333 C15H11O5S- 5 303.0333 0
  304.041 C15H12O5S- 5 304.0411 -0.34
  305.0484 C15H13O5S- 5 305.0489 -1.68
  361.0369 C15H12F3O5S- 2 361.0363 1.67
  403.0469 C17H14F3O6S- 1 403.0469 0.01
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  78.9861 2302.3 2
  80.9651 2191.6 1
  195.0811 2519 2
  197.061 5318.9 4
  238.0635 3312 2
  239.0714 58188 52
  241.087 28857.2 25
  258.0533 35995.8 32
  303.0333 4949.2 4
  304.041 4964 4
  305.0484 15177 13
  361.0369 8134.5 7
  403.0469 1111768.2 999
//