ACCESSION: MSBNK-LCSB-LU033953
RECORD_TITLE: Tembotrione; LC-ESI-QFT; MS2; CE: 45; 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 4421
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4419
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 2675669.143555
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: splash10-0570-0190100000-d952dadf80ffc22f45cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9625 O2S- 1 63.9624 0.61
68.9959 CF3- 1 68.9958 1.7
78.986 CH3O2S- 1 78.9859 1.15
80.965 HO3S- 1 80.9652 -1.82
93.0346 C6H5O- 2 93.0346 -0.15
141.0706 C11H9- 4 141.071 -2.3
161.0244 C9H5O3- 10 161.0244 -0.21
169.0663 C12H9O- 4 169.0659 2.17
183.0814 C13H11O- 3 183.0815 -0.77
185.0608 C12H9O2- 7 185.0608 -0.18
195.0815 C14H11O- 3 195.0815 -0.39
197.0607 C13H9O2- 7 197.0608 -0.47
211.0767 C14H11O2- 7 211.0765 1.4
213.0559 C13H9O3- 8 213.0557 0.66
224.0479 C14H8O3- 9 224.0479 -0.08
225.0558 C14H9O3- 10 225.0557 0.4
226.0635 C14H10O3- 8 226.0635 0.01
230.0589 C8H13F3O2S- 9 230.0594 -1.96
238.0636 C15H10O3- 9 238.0635 0.35
239.0714 C15H11O3- 8 239.0714 0.1
240.0791 C15H12O3- 8 240.0792 -0.33
241.0873 C15H13O3- 5 241.087 1.13
258.0533 C14H10O5- 8 258.0534 -0.28
271.0072 C14H7O4S- 9 271.0071 0.38
303.0327 C15H11O5S- 6 303.0333 -1.91
304.041 C15H12O5S- 5 304.0411 -0.44
305.0492 C15H13O5S- 5 305.0489 1.02
361.0369 C15H12F3O5S- 2 361.0363 1.67
403.0468 C17H14F3O6S- 1 403.0469 -0.07
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
63.9625 3028.3 17
68.9959 5586.8 31
78.986 7190.4 40
80.965 1947.2 10
93.0346 9928.1 56
141.0706 2202.1 12
161.0244 3858.6 21
169.0663 8299.7 46
183.0814 2334.5 13
185.0608 4837.9 27
195.0815 17353.9 97
197.0607 62561.4 353
211.0767 16442.9 92
213.0559 25898.9 146
224.0479 13697.5 77
225.0558 5826.3 32
226.0635 176973.8 999
230.0589 2006.2 11
238.0636 23924.8 135
239.0714 98284.2 554
240.0791 15624.7 88
241.0873 16869.6 95
258.0533 162114.1 915
271.0072 6940.9 39
303.0327 3098 17
304.041 3549.9 20
305.0492 14310.4 80
361.0369 4649.9 26
403.0468 83904.4 473
//
