ACCESSION: MSBNK-LCSB-LU033954
RECORD_TITLE: Tembotrione; LC-ESI-QFT; MS2; CE: 60; 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 4505
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4504
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 1976092.03125
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: splash10-056r-1290000000-ed02ad70eaf34d45a460
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.024 C4H3- 1 51.024 0.49
63.9625 O2S- 1 63.9624 0.43
68.9958 CF3- 1 68.9958 0.49
78.986 CH3O2S- 1 78.9859 1.54
93.0347 C6H5O- 2 93.0346 1.32
117.0348 C8H5O- 2 117.0346 1.9
141.0706 C11H9- 4 141.071 -2.3
143.0503 C10H7O- 3 143.0502 0.71
161.0246 C9H5O3- 8 161.0244 0.83
169.0659 C12H9O- 5 169.0659 -0.09
171.045 C11H7O2- 9 171.0452 -0.81
183.045 C12H7O2- 10 183.0452 -0.64
185.0607 C12H9O2- 7 185.0608 -0.6
195.0818 C14H11O- 3 195.0815 1.1
197.061 C13H9O2- 7 197.0608 1.16
209.0609 C14H9O2- 7 209.0608 0.59
211.0764 C14H11O2- 5 211.0765 -0.19
213.0556 C13H9O3- 8 213.0557 -0.48
216.0426 C10H10F2OS- 9 216.0426 0.1
224.0477 C12H10F2S- 9 224.0477 0.13
225.0558 C14H9O3- 10 225.0557 0.54
226.0637 C14H10O3- 9 226.0635 0.75
237.0554 C13H11F2S- 10 237.0555 -0.48
238.0635 C15H10O3- 9 238.0635 -0.03
239.0714 C15H11O3- 8 239.0714 0.04
240.0793 C15H12O3- 7 240.0792 0.49
258.0534 C14H10O5- 8 258.0534 0.19
270.0531 C13H12F2O2S- 8 270.0532 -0.04
271.0076 C14H7O4S- 8 271.0071 2.06
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
51.024 1793.1 26
63.9625 3109.6 45
68.9958 6863.5 101
78.986 5145.6 76
93.0347 9823.9 145
117.0348 1881.7 27
141.0706 2451.2 36
143.0503 3909.5 57
161.0246 8241.6 121
169.0659 11195.4 165
171.045 3174.7 46
183.045 3888.4 57
185.0607 4271.9 63
195.0818 6596.7 97
197.061 27781 410
209.0609 3451.6 51
211.0764 6092.4 90
213.0556 11904.1 175
216.0426 2481.2 36
224.0477 7485.2 110
225.0558 18974 280
226.0637 67574.5 999
237.0554 4083.9 60
238.0635 12190 180
239.0714 13700.6 202
240.0793 6131.3 90
258.0534 61777 913
270.0531 6176.8 91
271.0076 3873.9 57
//
