ACCESSION: MSBNK-Eawag-EQ317704
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 458.0644
MS$FOCUSED_ION: PRECURSOR_M/Z 441.0381
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: splash10-03di-0290000000-372d8db0a0c410d71d33
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.018 C3H3O+ 1 55.0178 2.71
62.99 CH3OS+ 1 62.9899 1.08
65.0386 C5H5+ 1 65.0386 -0.25
66.01 C4H2O+ 1 66.01 -0.7
66.0464 C5H6+ 1 66.0464 -0.02
77.0383 C6H5+ 1 77.0386 -3.72
93.0334 C6H5O+ 1 93.0335 -1.09
94.0413 C6H6O+ 1 94.0413 -0.6
95.049 C6H7O+ 1 95.0491 -1.28
105.0333 C7H5O+ 1 105.0335 -1.73
109.0284 C6H5O2+ 1 109.0284 0.13
110.9993 C6H4Cl+ 1 110.9996 -2.92
112.0073 C6H5Cl+ 1 112.0074 -0.89
115.054 C9H7+ 1 115.0542 -2.23
117.0698 C9H9+ 1 117.0699 -0.74
119.0489 C8H7O+ 1 119.0491 -1.77
121.0283 C7H5O2+ 1 121.0284 -0.79
122.036 C7H6O2+ 1 122.0362 -2.14
124.0074 C7H5Cl+ 1 124.0074 0.01
126.9943 C6H4ClO+ 1 126.9945 -1.88
128.062 C10H8+ 1 128.0621 -0.25
129.0696 C10H9+ 1 129.0699 -1.99
131.0125 C8H3O2+ 1 131.0128 -2.33
131.0489 C9H7O+ 1 131.0491 -1.54
133.0281 C8H5O2+ 1 133.0284 -2.52
138.9944 C7H4ClO+ 1 138.9945 -1.14
140.0021 C7H5ClO+ 1 140.0023 -1.67
141.01 C7H6ClO+ 1 141.0102 -1.55
141.0697 C11H9+ 1 141.0699 -0.9
142.0777 C11H10+ 1 142.0777 -0.36
143.0492 C10H7O+ 1 143.0491 0.41
143.0855 C11H11+ 1 143.0855 -0.05
147.0437 C9H7O2+ 1 147.0441 -2.28
149.0232 C8H5O3+ 2 149.0233 -0.67
151.0388 C6H9F2S+ 2 151.0388 0.57
152.0023 C8H5ClO+ 1 152.0023 -0.35
152.0618 C12H8+ 1 152.0621 -1.85
153.0102 C8H6ClO+ 1 153.0102 0.14
153.0698 C12H9+ 1 153.0699 -0.31
155.0489 C11H7O+ 1 155.0491 -1.43
157.0647 C11H9O+ 1 157.0648 -0.9
159.0801 C11H11O+ 1 159.0804 -2.08
163.0302 C10H8Cl+ 1 163.0309 -4.01
165.01 C9H6ClO+ 1 165.0102 -1.08
165.0543 C7H11F2S+ 2 165.0544 -0.69
166.0182 C9H7ClO+ 1 166.018 1.54
166.9892 C8H4ClO2+ 1 166.9894 -1.52
167.0336 C6H9F2OS+ 2 167.0337 -0.59
167.997 C8H5ClO2+ 1 167.9973 -1.78
168.0572 C12H8O+ 1 168.057 1.45
169.005 C8H6ClO2+ 1 169.0051 -0.49
169.0645 C12H9O+ 1 169.0648 -1.96
170.0359 C11H6O2+ 1 170.0362 -1.71
170.0724 C12H10O+ 1 170.0726 -1.04
171.0441 C11H7O2+ 1 171.0441 0.32
171.0803 C12H11O+ 1 171.0804 -1.12
173.0598 C11H9O2+ 2 173.0597 0.37
177.0462 C11H10Cl+ 1 177.0466 -2.28
178.0178 C10H7ClO+ 1 178.018 -0.98
179.0255 C10H8ClO+ 1 179.0258 -1.56
181.0647 C13H9O+ 1 181.0648 -0.67
184.0511 C12H8O2+ 1 184.0519 -4.13
184.9998 C6H8ClF2S+ 2 184.9998 0.31
185.0596 C12H9O2+ 1 185.0597 -0.57
186.0077 C8H7ClO3+ 2 186.0078 -0.39
186.0311 C11H6O3+ 2 186.0311 -0.35
186.0676 C12H10O2+ 2 186.0675 0.16
187.0305 C12H8Cl+ 1 187.0309 -2.38
187.075 C12H11O2+ 1 187.0754 -2.12
188.0466 C9H10F2S+ 2 188.0466 0.32
191.0257 C11H8ClO+ 1 191.0258 -0.73
192.0336 C11H9ClO+ 1 192.0336 -0.44
195.0802 C14H11O+ 1 195.0804 -1.19
197.0594 C13H9O2+ 1 197.0597 -1.6
198.0675 C13H10O2+ 2 198.0675 -0.11
199.0388 C10H9F2S+ 2 199.0388 0.23
199.0752 C13H11O2+ 1 199.0754 -0.68
201.0543 C10H11F2S+ 2 201.0544 -0.32
202.0622 C10H12F2S+ 2 202.0622 0.05
203.0258 C12H8ClO+ 1 203.0258 0.05
204.0418 C11H8O4+ 3 204.0417 0.34
205.0048 C11H6ClO2+ 1 205.0051 -1.43
205.0413 C12H10ClO+ 1 205.0415 -0.82
206.0128 C11H7ClO2+ 2 206.0129 -0.48
206.0493 C12H11ClO+ 1 206.0493 0.03
207.0205 C11H8ClO2+ 1 207.0207 -1.03
209.0596 C14H9O2+ 1 209.0597 -0.7
211.0057 C9H7O4S+ 2 211.006 -1.36
211.0754 C14H11O2+ 2 211.0754 0.4
212.083 C14H12O2+ 1 212.0832 -0.76
213.0545 C11H11F2S+ 2 213.0544 0.26
213.0908 C14H13O2+ 1 213.091 -0.78
214.0622 C11H12F2S+ 2 214.0622 0
215.0254 C13H8ClO+ 1 215.0258 -2.09
215.0701 C11H13F2S+ 2 215.0701 0.03
216.0335 C13H9ClO+ 1 216.0336 -0.76
217.0413 C13H10ClO+ 1 217.0415 -0.92
219.0207 C12H8ClO2+ 2 219.0207 -0.2
220.0283 C12H9ClO2+ 1 220.0286 -1.04
223.0749 C15H11O2+ 1 223.0754 -2.09
225.0543 C12H11F2S+ 2 225.0544 -0.29
226.0622 C12H12F2S+ 2 226.0622 -0.13
227.07 C12H13F2S+ 2 227.0701 -0.11
230.0574 C13H10O4+ 3 230.0574 -0.04
231.0207 C13H8ClO2+ 3 231.0207 0.03
232.027 C11H8ClF3+ 1 232.0261 3.82
233.0363 C13H10ClO2+ 2 233.0364 -0.53
234.0441 C13H11ClO2+ 2 234.0442 -0.46
239.0707 C15H11O3+ 4 239.0703 1.71
240.0778 C13H14F2S+ 3 240.0779 -0.21
241.0493 C12H11F2OS+ 4 241.0493 -0.04
241.0857 C13H15F2S+ 3 241.0857 -0.1
242.0571 C12H12F2OS+ 4 242.0571 -0.22
242.0933 C13H16F2S+ 2 242.0935 -0.95
243.0651 C12H13F2OS+ 3 243.065 0.37
246.0343 C13H10O3S+ 3 246.0345 -1
246.0522 C13H10O5+ 4 246.0523 -0.14
259.0156 C14H8ClO3+ 4 259.0156 -0.07
260.0234 C14H9ClO3+ 4 260.0235 -0.4
261.0313 C14H10ClO3+ 4 261.0313 0.2
262.0389 C12H13ClF2S+ 3 262.0389 0.05
271.0057 C14H7O4S+ 2 271.006 -0.8
272.0134 C14H8O4S+ 2 272.0138 -1.59
273.0213 C14H9O4S+ 2 273.0216 -1.19
275.0005 C13H7O5S+ 1 275.0009 -1.53
277.0264 C14H10ClO4+ 4 277.0262 0.71
287.0374 C15H11O4S+ 3 287.0373 0.33
289.0162 C14H9O5S+ 1 289.0165 -1.21
290.024 C14H10O5S+ 1 290.0243 -1.26
291.032 C14H11O5S+ 2 291.0322 -0.45
305.0475 C15H13O5S+ 2 305.0478 -1.08
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
55.018 112531.3 4
62.99 33087.7 1
65.0386 119138.5 4
66.01 130532.5 5
66.0464 78398.2 3
77.0383 25789.6 1
93.0334 119758.7 4
94.0413 94856.5 3
95.049 98281.3 3
105.0333 74065.3 2
109.0284 82723 3
110.9993 32652.2 1
112.0073 39084.8 1
115.054 166578.6 6
117.0698 27589.6 1
119.0489 118871.5 4
121.0283 307172.4 12
122.036 80119.4 3
124.0074 30138 1
126.9943 238387.2 9
128.062 182905.5 7
129.0696 210623.4 8
131.0125 25941.9 1
131.0489 31523.6 1
133.0281 78957.1 3
138.9944 293788.4 11
140.0021 221935.7 8
141.01 226991.1 8
141.0697 227624.2 8
142.0777 222400.4 8
143.0492 41733.1 1
143.0855 196323.8 7
147.0437 219843.3 8
149.0232 397475.8 15
151.0388 72579.4 2
152.0023 40189.4 1
152.0618 84840.9 3
153.0102 41420 1
153.0698 222337.9 8
155.0489 33734.3 1
157.0647 631947.4 24
159.0801 33084.1 1
163.0302 26064.8 1
165.01 164455.3 6
165.0543 169561.4 6
166.0182 36128.6 1
166.9892 1474848.5 57
167.0336 164800.1 6
167.997 244002.3 9
168.0572 27498.8 1
169.005 200162.2 7
169.0645 233449.3 9
170.0359 32584.1 1
170.0724 187384.5 7
171.0441 84570.3 3
171.0803 570851 22
173.0598 70135 2
177.0462 70874.7 2
178.0178 1003566 39
179.0255 145404.4 5
181.0647 573411.5 22
184.0511 27052.3 1
184.9998 1721187.7 67
185.0596 689313.3 27
186.0077 27057.3 1
186.0311 27421.6 1
186.0676 42139 1
187.0305 31651.5 1
187.075 83985.8 3
188.0466 26397.8 1
191.0257 330299.4 12
192.0336 250785.1 9
195.0802 38872.1 1
197.0594 398791.9 15
198.0675 208610.5 8
199.0388 202155.9 7
199.0752 706530.8 27
201.0543 70587.4 2
202.0622 1551295.1 60
203.0258 39984.2 1
204.0418 25950.4 1
205.0048 34914.7 1
205.0413 344335.2 13
206.0128 344872.4 13
206.0493 36089.1 1
207.0205 173441.7 6
209.0596 197376.2 7
211.0057 88499.2 3
211.0754 82162.1 3
212.083 143851.7 5
213.0545 564074.3 22
213.0908 291917.2 11
214.0622 880277 34
215.0254 212747 8
215.0701 275602.9 10
216.0335 82276.3 3
217.0413 94488.2 3
219.0207 320946.9 12
220.0283 1024273.2 40
223.0749 120731.8 4
225.0543 1132829.2 44
226.0622 293410.6 11
227.07 2118440.8 83
230.0574 97075 3
231.0207 65570.1 2
232.027 388345.9 15
233.0363 869949.4 34
234.0441 107329.2 4
239.0707 35285.4 1
240.0778 684734.5 26
241.0493 2094713.7 82
241.0857 2023361.1 79
242.0571 3299213.3 129
242.0933 991362.1 38
243.0651 2038493 80
246.0343 1056241.1 41
246.0522 203960.3 8
259.0156 89716.6 3
260.0234 1502127.8 58
261.0313 859792.3 33
262.0389 25445527.1 999
271.0057 175779.8 6
272.0134 106277.9 4
273.0213 110420.3 4
275.0005 39380.7 1
277.0264 438507.1 17
287.0374 99496.4 3
289.0162 1484171.8 58
290.024 1016783.8 39
291.032 110689.8 4
305.0475 747195.4 29
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