ACCESSION: MSBNK-Eawag-EQ317752
RECORD_TITLE: Tembotrione; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3177
CH$NAME: Tembotrione
CH$NAME: 2-{2-Chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}-1,3-cyclohexanedione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H16ClF3O6S
CH$EXACT_MASS: 440.03082
CH$SMILES: O=C(c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C)C2C(=O)CCCC2=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$LINK: PUBCHEM
CID:11556911
CH$LINK: INCHIKEY
IUQAXCIUEPFPSF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9731688
CH$LINK: COMPTOX
DTXSID5047037
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 439.0241
MS$FOCUSED_ION: PRECURSOR_M/Z 439.0235
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0udi-0010900000-52f64e2a4198f786caf7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
78.986 CH3O2S- 1 78.9859 0.71
195.0813 C14H11O- 1 195.0815 -1.27
197.0608 C13H9O2- 2 197.0608 -0.02
211.0765 C14H11O2- 2 211.0765 0.32
213.0558 C13H9O3- 3 213.0557 0.29
226.0634 C14H10O3- 3 226.0635 -0.41
238.0635 C15H10O3- 4 238.0635 0.03
239.0714 C15H11O3- 4 239.0714 0.13
241.0872 C15H13O3- 3 241.087 0.55
258.0535 C14H10O5- 4 258.0534 0.5
261.0223 C13H9O4S- 2 261.0227 -1.7
271.007 C14H7O4S- 3 271.0071 -0.2
303.0344 C12H12FO6S- 2 303.0344 0.06
304.0408 C15H12O5S- 2 304.0411 -0.8
305.0491 C15H13O5S- 2 305.0489 0.53
361.0366 C15H12F3O5S- 1 361.0363 0.74
403.0468 C17H14F3O6S- 1 403.0469 -0.19
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
78.986 220261.8 2
195.0813 238404.5 2
197.0608 724185.4 6
211.0765 256100 2
213.0558 237399.5 2
226.0634 7661743.9 70
238.0635 411314.1 3
239.0714 5731298.7 52
241.0872 2435126.3 22
258.0535 746318.1 6
261.0223 456124.8 4
271.007 121590.8 1
303.0344 404949 3
304.0408 426595.2 3
305.0491 1441538.2 13
361.0366 805238.3 7
403.0468 108281695.9 999
//
