ACCESSION: MSBNK-Eawag-EQ317753
RECORD_TITLE: Tembotrione; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-004i-0190100000-1cd2cf1a90af71564e26
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9625 O2S- 1 63.9624 0.96
68.9957 CF3- 1 68.9958 -0.55
78.9859 CH3O2S- 1 78.9859 0.08
79.0001 C2HF2O- 1 79.0001 -0.06
93.0345 C6H5O- 1 93.0346 -0.63
99.0064 C2H2F3O- 1 99.0063 0.48
119.0502 C8H7O- 1 119.0502 -0.32
141.0711 C11H9- 1 141.071 0.82
143.05 C10H7O- 1 143.0502 -1.32
145.0294 C9H5O2- 1 145.0295 -0.78
161.0242 C7H7F2S- 2 161.0242 -0.01
167.0865 C13H11- 1 167.0866 -0.98
169.0659 C12H9O- 1 169.0659 -0.05
171.045 C11H7O2- 1 171.0452 -1.13
180.0583 C13H8O- 2 180.0581 1.59
182.0739 C13H10O- 1 182.0737 1.19
183.0451 C12H7O2- 1 183.0452 -0.18
183.0816 C13H11O- 1 183.0815 0.12
184.0531 C12H8O2- 2 184.053 0.45
185.0609 C12H9O2- 2 185.0608 0.69
193.066 C14H9O- 1 193.0659 0.47
195.0815 C14H11O- 1 195.0815 -0.25
196.053 C13H8O2- 2 196.053 -0.04
197.0608 C13H9O2- 2 197.0608 -0.12
198.0688 C13H10O2- 2 198.0686 0.72
209.0607 C14H9O2- 2 209.0608 -0.3
211.0411 C13H7O3- 3 211.0401 4.94
211.0765 C14H11O2- 2 211.0765 0.36
213.0557 C13H9O3- 3 213.0557 -0.04
215.0179 C6H6F3O5- 3 215.0173 2.64
215.0349 C12H7O4- 3 215.035 -0.48
221.0609 C15H9O2- 3 221.0608 0.35
222.0688 C15H10O2- 3 222.0686 0.82
223.0759 C15H11O2- 1 223.0765 -2.52
224.0479 C14H8O3- 3 224.0479 -0.19
226.0635 C14H10O3- 3 226.0635 0.03
237.056 C15H9O3- 4 237.0557 1.06
238.0636 C15H10O3- 4 238.0635 0.37
239.0714 C15H11O3- 4 239.0714 0.01
240.0792 C15H12O3- 4 240.0792 -0.01
241.087 C15H13O3- 3 241.087 0.05
243.0117 C13H7O3S- 4 243.0121 -1.89
255.0667 C15H11O4- 4 255.0663 1.48
256.038 C14H8O5- 4 256.0377 0.93
258.0535 C14H10O5- 4 258.0534 0.53
261.0226 C13H9O4S- 3 261.0227 -0.36
263.0383 C13H11O4S- 3 263.0384 -0.28
271.0072 C14H7O4S- 3 271.0071 0.39
272.0692 C15H12O5- 4 272.069 0.54
288.0098 C14H8O5S- 2 288.0098 0.13
303.0344 C12H12FO6S- 2 303.0344 -0.1
304.0409 C15H12O5S- 2 304.0411 -0.73
305.049 C15H13O5S- 2 305.0489 0.3
349.0342 C17H11F2O4S- 2 349.0352 -2.75
361.0365 C15H12F3O5S- 1 361.0363 0.63
403.0468 C17H14F3O6S- 1 403.0469 -0.09
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
63.9625 351410.5 8
68.9957 683498.8 16
78.9859 999045.3 24
79.0001 84046.2 2
93.0345 1091438.4 26
99.0064 517204.2 12
119.0502 454752 10
141.0711 188337.9 4
143.05 129355.3 3
145.0294 67784.9 1
161.0242 560204.1 13
167.0865 78234.2 1
169.0659 1139422.2 27
171.045 277070.2 6
180.0583 97723.5 2
182.0739 67058.4 1
183.0451 103922.5 2
183.0816 358597.2 8
184.0531 361214.9 8
185.0609 443507.4 10
193.066 262173.7 6
195.0815 2441590.1 58
196.053 83080.1 1
197.0608 8372291.4 201
198.0688 241219 5
209.0607 259512.2 6
211.0411 96355.6 2
211.0765 1873148.1 45
213.0557 3549962.9 85
215.0179 86877.5 2
215.0349 229923.9 5
221.0609 260010.4 6
222.0688 467582.5 11
223.0759 240339.1 5
224.0479 2767909.1 66
225.0556 827506.2523 19
226.0635 41573660.4 999
237.056 253908.6 6
238.0636 3860400.6 92
239.0714 14517912.5 348
240.0792 3862751.4 92
241.0506 465648.2134 11
241.087 2893261.9 69
243.0117 91833.5 2
255.0667 766021.2 18
256.038 99663.1 2
258.0535 4355936.8 104
261.0226 1414687 33
263.0383 625282.4 15
271.0072 1015206.1 24
272.0692 125202.9 3
288.0098 83813.1 2
303.0344 580542.2 13
304.0409 825700.5 19
305.049 2011813.9 48
349.0342 151630.8 3
361.0365 1379728.2 33
403.0468 14274524.8 343
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