ACCESSION: MSBNK-LCSB-LU033955
RECORD_TITLE: Tembotrione; LC-ESI-QFT; MS2; CE: 75; 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 4415
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4410
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 2540568.570312
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: splash10-00pi-4970000000-528107ef3a89b54b27a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0239 C4H3- 1 51.024 -2.43
63.9625 O2S- 1 63.9624 0.55
68.9958 CF3- 1 68.9958 0.27
78.986 CH3O2S- 1 78.9859 0.96
93.0346 C6H5O- 2 93.0346 0.34
117.0346 C8H5O- 2 117.0346 0.47
139.0553 C11H7- 4 139.0553 -0.29
141.0709 C11H9- 4 141.071 -0.68
143.0502 C10H7O- 3 143.0502 0.07
161.0245 C9H5O3- 8 161.0244 0.26
169.0659 C12H9O- 5 169.0659 0.18
171.0451 C11H7O2- 9 171.0452 -0.27
183.0452 C12H7O2- 10 183.0452 0.2
183.0819 C13H11O- 3 183.0815 1.98
184.053 C12H8O2- 9 184.053 0.13
185.0609 C12H9O2- 7 185.0608 0.64
195.0452 C13H7O2- 10 195.0452 0.13
197.0608 C13H9O2- 7 197.0608 0.15
209.0603 C14H9O2- 8 209.0608 -2.26
211.0764 C14H11O2- 5 211.0765 -0.19
216.0426 C10H10F2OS- 9 216.0426 -0.11
223.0401 C14H7O3- 10 223.0401 0.11
224.048 C14H8O3- 11 224.0479 0.53
225.0558 C14H9O3- 9 225.0557 0.2
226.0637 C14H10O3- 9 226.0635 0.48
230.0592 C8H13F3O2S- 9 230.0594 -0.9
237.0554 C13H11F2S- 10 237.0555 -0.54
238.0637 C15H10O3- 9 238.0635 0.48
270.053 C13H12F2O2S- 8 270.0532 -0.6
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
51.0239 13448.7 421
63.9625 6862.6 215
68.9958 19589.5 613
78.986 5565.9 174
93.0346 19503.2 611
117.0346 8039.4 251
139.0553 4355.6 136
141.0709 2097.9 65
143.0502 8876.9 278
161.0245 9022.9 282
169.0659 19752.1 618
171.0451 2933.3 91
183.0452 22029.1 690
183.0819 2193.9 68
184.053 14666.8 459
185.0609 2896 90
195.0452 5016 157
197.0608 22808.8 714
209.0603 2562 80
211.0764 3062.3 95
216.0426 9115 285
223.0401 4390 137
224.048 7493.7 234
225.0558 31885.2 999
226.0637 13836.6 433
230.0592 1787.8 56
237.0554 9958 311
238.0637 13347.2 418
270.053 4275.3 133
//
