ACCESSION: MSBNK-Eawag-EQ317755
RECORD_TITLE: Tembotrione; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-0059-2970000000-94c5b06129948fa532ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0238 C4H3- 1 51.024 -3.99
63.9624 O2S- 1 63.9624 -1.39
65.0033 C4HO- 1 65.0033 0.18
65.0397 C5H5- 1 65.0397 0.1
67.0189 C4H3O- 1 67.0189 0.03
68.9957 CF3- 1 68.9958 -0.55
78.9859 CH3O2S- 1 78.9859 -0.18
79.0001 C2HF2O- 1 79.0001 0.32
83.0138 C4H3O2- 1 83.0139 -0.4
89.0398 C7H5- 1 89.0397 1.64
92.0269 C6H4O- 1 92.0268 1.81
93.0346 C6H5O- 1 93.0346 -0.09
99.0063 C2H2F3O- 1 99.0063 -0.33
115.0552 C9H7- 1 115.0553 -0.73
117.0346 C8H5O- 1 117.0346 0.53
119.0502 C8H7O- 1 119.0502 -0.66
130.0423 C9H6O- 1 130.0424 -0.64
135.0089 C7H3O3- 2 135.0088 0.98
139.0554 C11H7- 1 139.0553 0.26
141.071 C11H9- 1 141.071 0.11
142.0424 C10H6O- 1 142.0424 -0.31
143.0502 C10H7O- 1 143.0502 -0.13
145.0295 C9H5O2- 1 145.0295 0.12
153.0712 C12H9- 1 153.071 1.54
154.0424 C11H6O- 1 154.0424 -0.22
155.0503 C11H7O- 1 155.0502 0.14
156.0581 C11H8O- 1 156.0581 0.11
157.0659 C11H9O- 1 157.0659 0.07
161.0244 C9H5O3- 2 161.0244 -0.05
167.0501 C12H7O- 1 167.0502 -0.83
169.0659 C12H9O- 1 169.0659 0.01
170.0374 C11H6O2- 1 170.0373 0.36
170.0733 C12H10O- 1 170.0737 -2.31
171.0452 C11H7O2- 1 171.0452 0.1
172.053 C11H8O2- 1 172.053 0.36
180.0582 C13H8O- 1 180.0581 0.7
181.0665 C13H9O- 2 181.0659 3.49
182.0373 C12H6O2- 1 182.0373 -0.37
182.0738 C13H10O- 1 182.0737 0.31
183.0451 C12H7O2- 1 183.0452 -0.13
183.0813 C13H11O- 1 183.0815 -1.14
184.053 C12H8O2- 1 184.053 -0.1
185.0608 C12H9O2- 1 185.0608 -0.18
187.0223 C11H7OS- 2 187.0223 -0.32
193.0658 C14H9O- 1 193.0659 -0.41
195.0449 C13H7O2- 1 195.0452 -1.19
195.0817 C14H11O- 1 195.0815 0.62
196.0529 C13H8O2- 1 196.053 -0.45
197.0608 C13H9O2- 2 197.0608 -0.12
198.0325 C12H6O3- 4 198.0322 1.45
198.0686 C13H10O2- 2 198.0686 -0.04
199.0397 C10H9F2S- 2 199.0399 -0.51
208.0532 C14H8O2- 3 208.053 0.87
209.0609 C14H9O2- 2 209.0608 0.42
210.0322 C13H6O3- 3 210.0322 -0.01
211.0401 C13H7O3- 3 211.0401 0.34
211.0764 C14H11O2- 2 211.0765 -0.06
213.0556 C13H9O3- 3 213.0557 -0.51
215.0175 C6H6F3O5- 3 215.0173 1.11
215.035 C12H7O4- 3 215.035 -0.01
216.0428 C12H8O4- 3 216.0428 -0.13
221.0611 C15H9O2- 3 221.0608 1.25
222.0687 C15H10O2- 3 222.0686 0.55
223.04 C14H7O3- 3 223.0401 -0.12
224.0479 C14H8O3- 3 224.0479 -0.19
225.0557 C14H9O3- 3 225.0557 0.05
226.0636 C14H10O3- 4 226.0635 0.3
237.0558 C15H9O3- 4 237.0557 0.18
238.0637 C15H10O3- 4 238.0635 0.53
239.035 C14H7O4- 4 239.035 -0.14
239.0715 C15H11O3- 4 239.0714 0.39
240.0792 C15H12O3- 4 240.0792 -0.14
241.05 C12H11F2OS- 3 241.0504 -1.52
243.0121 C13H7O3S- 5 243.0121 -0.24
271.0075 C14H7O4S- 2 271.0071 1.8
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
51.0238 96414.8 16
63.9624 839817.5 144
65.0033 190626 32
65.0397 200584.4 34
67.0189 197979.2 34
68.9957 2389518.9 411
78.9859 713332.3 122
79.0001 63470 10
83.0138 67779.1 11
89.0398 68899.4 11
92.0269 49187.8 8
93.0346 2315453 398
99.0063 242005.3 41
115.0552 201238.9 34
117.0346 1263454.2 217
119.0502 294651.7 50
130.0423 273029.9 47
135.0089 52117.5 8
139.0554 543431.3 93
141.071 432014.2 74
142.0424 88235.5 15
143.0502 1093633.5 188
145.0295 208517.3 35
153.0712 109855.3 18
154.0424 66660.5 11
155.0503 321110.3 55
156.0581 887931.2 152
157.0659 63298.9 10
161.0244 1329930.4 229
167.0501 339275.8 58
169.0659 2655814.7 457
170.0374 335082.7 57
170.0733 87471 15
171.0452 540507.5 93
172.053 479460.1 82
180.0582 195052.9 33
181.0665 145703.4 25
182.0373 201678.9 34
182.0738 255880.8 44
183.0451 2764771.6 476
183.0813 261668 45
184.053 3499915.5 602
185.0608 419289 72
187.0223 58209.7 10
193.0658 251055.5 43
195.0449 489457.6 84
195.0817 409144.5 70
196.0529 572099.3 98
197.0608 4010949.5 690
198.0325 78100.2 13
198.0686 297349.8 51
199.0397 86109 14
208.0532 55600.2 9
209.0609 593940.7 102
210.0322 118862.7 20
211.0401 467741.4 80
211.0764 420886.6 72
213.0556 246105.9 42
215.0175 55909.5 9
215.035 63738.5 10
216.0428 376660 64
221.0611 76423.2 13
222.0687 266831.4 45
223.04 503480.8 86
224.0479 1501929.3 258
225.0557 4735163 815
226.0636 5801199.1 999
237.0558 1417147.2 244
238.0637 2204062.2 379
239.035 370203.4 63
239.0715 707946.1 121
240.0792 502554.7 86
241.05 66773.2 11
243.0121 422548.5 72
258.0532 678633.551 116
271.0075 301304.5 51
//
