ACCESSION: MSBNK-Eawag-EQ317754
RECORD_TITLE: Tembotrione; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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-0490000000-135c8df7a1d24e25c2eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9623 O2S- 1 63.9624 -1.86
65.0396 C5H5- 1 65.0397 -0.83
67.0189 C4H3O- 1 67.0189 -0.42
68.9957 CF3- 1 68.9958 -0.7
78.9859 CH3O2S- 1 78.9859 -0.05
79.0001 C2HF2O- 1 79.0001 0.45
91.019 C6H3O- 1 91.0189 0.13
92.0267 C6H4O- 1 92.0268 -0.69
93.0346 C6H5O- 1 93.0346 0.02
99.0063 C2H2F3O- 1 99.0063 0.27
117.0346 C8H5O- 1 117.0346 0.27
119.0502 C8H7O- 1 119.0502 -0.32
130.0423 C9H6O- 1 130.0424 -0.64
139.0554 C11H7- 1 139.0553 0.19
141.0711 C11H9- 1 141.071 0.89
143.0502 C10H7O- 1 143.0502 -0.41
145.0293 C9H5O2- 1 145.0295 -1.61
153.0706 C12H9- 1 153.071 -2.38
156.0583 C11H8O- 1 156.0581 1.64
157.0658 C11H9O- 1 157.0659 -0.37
161.0244 C9H5O3- 2 161.0244 -0.11
167.0501 C12H7O- 1 167.0502 -1.07
167.0866 C13H11- 1 167.0866 -0.26
169.0659 C12H9O- 1 169.0659 0.01
170.0374 C11H6O2- 2 170.0373 0.48
170.0739 C12H10O- 1 170.0737 1.16
171.0453 C11H7O2- 2 171.0452 0.63
172.0533 C11H8O2- 3 172.053 1.93
181.0661 C13H9O- 1 181.0659 1.22
182.0371 C12H6O2- 1 182.0373 -1.31
182.074 C13H10O- 2 182.0737 1.35
183.0451 C12H7O2- 1 183.0452 -0.24
183.0815 C13H11O- 1 183.0815 -0.37
184.0531 C12H8O2- 2 184.053 0.45
185.061 C12H9O2- 3 185.0608 1.33
193.0659 C14H9O- 1 193.0659 0.22
195.0453 C13H7O2- 2 195.0452 0.65
195.0815 C14H11O- 1 195.0815 0.06
196.0528 C13H8O2- 1 196.053 -1.06
197.0608 C13H9O2- 2 197.0608 -0.12
198.0321 C12H6O3- 2 198.0322 -0.52
198.0688 C13H10O2- 2 198.0686 0.72
199.0399 C10H9F2S- 2 199.0399 0.19
209.0609 C14H9O2- 3 209.0608 0.56
211.0403 C13H7O3- 4 211.0401 0.91
211.0766 C14H11O2- 3 211.0765 0.55
213.0558 C13H9O3- 3 213.0557 0.2
216.043 C12H8O4- 4 216.0428 1.08
221.061 C15H9O2- 3 221.0608 0.89
222.0682 C15H10O2- 1 222.0686 -2.15
223.0402 C14H7O3- 4 223.0401 0.37
223.076 C15H11O2- 1 223.0765 -2.12
224.0479 C14H8O3- 3 224.0479 -0.1
225.0558 C14H9O3- 4 225.0557 0.28
226.0636 C14H10O3- 4 226.0635 0.08
227.0346 C11H9F2OS- 3 227.0348 -0.73
237.0557 C15H9O3- 4 237.0557 0.01
238.0636 C15H10O3- 4 238.0635 0.11
239.035 C14H7O4- 4 239.035 0.03
239.0713 C15H11O3- 4 239.0714 -0.16
240.0792 C15H12O3- 4 240.0792 -0.05
241.0503 C12H11F2OS- 3 241.0504 -0.32
241.087 C15H13O3- 3 241.087 0.01
243.0119 C13H7O3S- 4 243.0121 -0.82
255.0666 C15H11O4- 4 255.0663 1.25
256.0381 C14H8O5- 4 256.0377 1.4
258.0534 C14H10O5- 4 258.0534 0.26
261.0228 C13H9O4S- 3 261.0227 0.29
263.0384 C13H11O4S- 3 263.0384 0.14
271.0074 C14H7O4S- 2 271.0071 1.13
272.0691 C15H12O5- 4 272.069 0.36
305.0482 C15H13O5S- 2 305.0489 -2.39
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
63.9623 503811.5 19
65.0396 62754.3 2
67.0189 113121.6 4
68.9957 1801446.3 68
78.9859 648332.5 24
79.0001 107310 4
91.019 64385.8 2
92.0267 104984.7 3
93.0346 1827401.3 69
99.0063 767265.6 29
117.0346 328972.9 12
119.0502 385565.5 14
130.0423 128503.4 4
139.0554 94193.2 3
141.0711 459418.9 17
143.0502 755282.7 28
145.0293 108803.6 4
153.0706 79837.1 3
156.0583 282813.7 10
157.0658 62647 2
161.0244 1975242.2 75
167.0501 296252.6 11
167.0866 70689 2
169.0659 3280814.6 124
170.0374 325386.2 12
170.0739 86609.3 3
171.0453 551258.4 20
172.0533 338673.2 12
181.0661 113528.4 4
182.0371 75059.5 2
182.074 511804.3 19
183.0451 844436.9 32
183.0815 302742.1 11
184.0531 2682572.1 102
185.061 618104.8 23
193.0659 379307.2 14
195.0453 262820.9 9
195.0815 1366279.1 51
196.0528 254176 9
197.0608 6779487.7 257
198.0321 77992.2 2
198.0688 643005.2 24
199.0399 112073 4
209.0609 450707.9 17
211.0403 467745.6 17
211.0766 986471.3 37
213.0558 1787714.6 67
215.0345 384275.1497 14
216.043 231930.8 8
221.061 124106 4
222.0682 460240.8 17
223.0402 275666.9 10
223.076 70415.1 2
224.0479 1861299.7 70
225.0558 3886116.4 147
226.0636 26266488.1 999
227.0346 66175.1 2
237.0557 600179 22
238.0636 3932646.9 149
239.035 333485.8 12
239.0713 3034999.2 115
240.0792 2627736.1 99
241.0503 357940.9 13
241.087 303461.9 11
243.0119 492321.7 18
255.0666 228703.3 8
256.0381 93477.2 3
258.0534 3025452.6 115
261.0228 115924.9 4
263.0384 406695.2 15
271.0074 998882.9 37
272.0691 270236.2 10
305.0482 105545.8 4
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