ACCESSION: MSBNK-Eawag-EQ317706
RECORD_TITLE: Tembotrione; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-00ou-1920000000-52e04a0663b07badaa0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.24
55.018 C3H3O+ 1 55.0178 2.16
62.9899 CH3OS+ 1 62.9899 0.28
63.0228 C5H3+ 1 63.0229 -2.48
65.0386 C5H5+ 1 65.0386 0.21
66.01 C4H2O+ 1 66.01 0.21
66.0464 C5H6+ 1 66.0464 -0.18
67.0178 C4H3O+ 1 67.0178 -0.61
67.0542 C5H7+ 1 67.0542 -0.55
68.9971 C3HO2+ 1 68.9971 -0.81
75.0228 C6H3+ 1 75.0229 -1.42
77.0385 C6H5+ 1 77.0386 -1.12
79.0177 C5H3O+ 1 79.0178 -2.04
79.0542 C6H7+ 1 79.0542 -0.59
81.0334 C5H5O+ 1 81.0335 -1
89.0384 C7H5+ 1 89.0386 -1.42
91.0541 C7H7+ 1 91.0542 -1.28
92.0255 C6H4O+ 1 92.0257 -1.26
93.0334 C6H5O+ 1 93.0335 -0.77
94.0412 C6H6O+ 1 94.0413 -0.81
95.0127 C5H3O2+ 1 95.0128 -0.59
95.049 C6H7O+ 1 95.0491 -1.38
98.9995 C5H4Cl+ 1 98.9996 -0.95
102.0463 C8H6+ 1 102.0464 -1.49
103.0541 C8H7+ 1 103.0542 -1.62
105.0334 C7H5O+ 1 105.0335 -0.96
105.0446 C6H5N2+ 1 105.0447 -1.09
107.0492 C7H7O+ 1 107.0491 0.74
108.0203 C6H4O2+ 1 108.0206 -2.51
109.0282 C6H5O2+ 1 109.0284 -2.07
110.9995 C6H4Cl+ 1 110.9996 -0.85
111.0439 C6H7O2+ 1 111.0441 -1.31
112.0073 C6H5Cl+ 1 112.0074 -1.33
113.0151 C6H6Cl+ 1 113.0153 -1.54
115.0541 C9H7+ 1 115.0542 -1.1
116.0619 C9H8+ 1 116.0621 -1.74
117.0696 C9H9+ 1 117.0699 -2.11
118.0411 C8H6O+ 1 118.0413 -1.92
119.049 C8H7O+ 1 119.0491 -1.35
120.0203 C7H4O2+ 1 120.0206 -2.59
121.0283 C7H5O2+ 1 121.0284 -1.04
122.036 C7H6O2+ 1 122.0362 -2.22
124.0073 C7H5Cl+ 1 124.0074 -1.04
125.0151 C7H6Cl+ 1 125.0153 -1.23
126.9944 C6H4ClO+ 1 126.9945 -0.94
128.0619 C10H8+ 1 128.0621 -1.18
129.0697 C10H9+ 1 129.0699 -1.37
131.0126 C8H3O2+ 1 131.0128 -1.27
131.049 C9H7O+ 1 131.0491 -1.08
131.0854 C10H11+ 1 131.0855 -1.04
132.0204 C8H4O2+ 1 132.0206 -1.67
133.0282 C8H5O2+ 1 133.0284 -1.47
137.0151 C8H6Cl+ 1 137.0153 -1.13
138.0229 C8H7Cl+ 1 138.0231 -1.01
138.0309 C5H8F2S+ 2 138.0309 0.01
138.9943 C7H4ClO+ 1 138.9945 -1.43
139.0055 C3H7O4S+ 1 139.006 -3.21
139.0541 C11H7+ 1 139.0542 -0.98
140.0021 C7H5ClO+ 1 140.0023 -1.46
141.01 C7H6ClO+ 1 141.0102 -1.34
141.0696 C11H9+ 1 141.0699 -1.68
142.0776 C11H10+ 1 142.0777 -1
143.049 C10H7O+ 1 143.0491 -0.99
143.0853 C11H11+ 1 143.0855 -1.38
144.0568 C10H8O+ 1 144.057 -1.36
145.0646 C10H9O+ 1 145.0648 -1.11
146.036 C9H6O2+ 1 146.0362 -1.65
147.0438 C9H7O2+ 1 147.0441 -1.4
149.0231 C6H7F2S+ 2 149.0231 0.11
150.0229 C9H7Cl+ 1 150.0231 -1.26
151.0388 C6H9F2S+ 2 151.0388 0.17
152.0022 C8H5ClO+ 1 152.0023 -1.14
152.0618 C12H8+ 1 152.0621 -1.39
153.0101 C8H6ClO+ 1 153.0102 -0.32
153.0697 C12H9+ 1 153.0699 -1.15
154.0776 C12H10+ 1 154.0777 -0.79
154.9892 C7H4ClO2+ 1 154.9894 -1.51
155.0495 C11H7O+ 2 155.0491 2.51
155.0601 C10H7N2+ 1 155.0604 -1.51
156.0567 C11H8O+ 1 156.057 -1.77
157.0646 C11H9O+ 1 157.0648 -1.28
158.0363 C10H6O2+ 1 158.0362 0.5
158.0725 C11H10O+ 1 158.0726 -0.99
159.0439 C10H7O2+ 1 159.0441 -0.67
159.08 C11H11O+ 1 159.0804 -2.9
163.0308 C10H8Cl+ 1 163.0309 -0.82
164.0021 C9H5ClO+ 1 164.0023 -1.3
165.01 C9H6ClO+ 1 165.0102 -0.96
165.0543 C7H11F2S+ 2 165.0544 -0.87
166.0182 C9H7ClO+ 1 166.018 1.18
166.0259 C6H8F2OS+ 2 166.0258 0.52
166.9892 C8H4ClO2+ 1 166.9894 -1.28
167.0335 C6H9F2OS+ 2 167.0337 -0.95
167.997 C8H5ClO2+ 1 167.9973 -1.36
168.0567 C12H8O+ 1 168.057 -1.41
169.0049 C8H6ClO2+ 1 169.0051 -1.32
169.0646 C12H9O+ 1 169.0648 -1.31
170.0357 C11H6O2+ 1 170.0362 -3.24
170.0725 C12H10O+ 1 170.0726 -0.68
171.0438 C11H7O2+ 1 171.0441 -1.32
171.0802 C12H11O+ 1 171.0804 -1.53
172.0515 C11H8O2+ 1 172.0519 -2.33
173.0594 C11H9O2+ 1 173.0597 -1.83
175.0307 C11H8Cl+ 1 175.0309 -1.22
175.0384 C8H9F2S+ 2 175.0388 -1.97
177.01 C10H6ClO+ 1 177.0102 -1.24
177.0464 C11H10Cl+ 1 177.0466 -1.1
178.0178 C10H7ClO+ 1 178.018 -1.37
178.9891 C9H4ClO2+ 1 178.9894 -2.03
179.0257 C10H8ClO+ 1 179.0258 -0.89
181.0646 C13H9O+ 1 181.0648 -1.28
182.0724 C13H10O+ 1 182.0726 -1.41
182.9838 C6H6ClF2S+ 2 182.9841 -1.54
183.0441 C12H7O2+ 2 183.0441 0.3
183.0803 C13H11O+ 1 183.0804 -1.05
184.0517 C12H8O2+ 1 184.0519 -0.93
184.9999 C6H8ClF2S+ 2 184.9998 0.48
185.0596 C12H9O2+ 1 185.0597 -0.68
186.0079 C8H7ClO3+ 2 186.0078 0.2
186.0676 C12H10O2+ 2 186.0675 0.1
187.0312 C12H8Cl+ 2 187.0309 1.42
187.039 C11H7O3+ 3 187.039 0
191.0258 C11H8ClO+ 1 191.0258 -0.2
191.0341 C10H7O4+ 4 191.0339 1.28
191.9969 C10H5ClO2+ 1 191.9973 -1.66
192.0336 C11H9ClO+ 1 192.0336 -0.33
195.0436 C13H7O2+ 1 195.0441 -2.54
195.08 C14H11O+ 1 195.0804 -2.06
196.0514 C13H8O2+ 1 196.0519 -2.45
197.0595 C13H9O2+ 1 197.0597 -0.94
198.0674 C13H10O2+ 1 198.0675 -0.61
199.0387 C10H9F2S+ 2 199.0388 -0.37
199.0751 C13H11O2+ 1 199.0754 -1.49
200.0471 C12H8O3+ 4 200.0468 1.32
201.0539 C10H11F2S+ 2 201.0544 -2.36
202.0622 C10H12F2S+ 2 202.0622 -0.24
203.0257 C12H8ClO+ 1 203.0258 -0.68
204.0242 C5H7F3O5+ 3 204.024 0.74
204.0418 C11H8O4+ 3 204.0417 0.24
205.0049 C11H6ClO2+ 1 205.0051 -0.9
205.0413 C12H10ClO+ 1 205.0415 -0.97
206.0125 C11H7ClO2+ 1 206.0129 -1.89
207.0205 C11H8ClO2+ 1 207.0207 -1.08
209.0596 C14H9O2+ 1 209.0597 -0.7
210.0077 C8H9ClF2S+ 3 210.0076 0.44
211.0752 C14H11O2+ 1 211.0754 -0.83
212.083 C14H12O2+ 1 212.0832 -0.95
213.0544 C11H11F2S+ 2 213.0544 0.07
214.0621 C11H12F2S+ 2 214.0622 -0.42
215.0256 C13H8ClO+ 1 215.0258 -0.88
215.07 C11H13F2S+ 2 215.0701 -0.44
219.0207 C12H8ClO2+ 2 219.0207 -0.02
220.0283 C12H9ClO2+ 1 220.0286 -1.31
223.0751 C15H11O2+ 1 223.0754 -1.15
224.0467 C14H8O3+ 3 224.0468 -0.34
225.0543 C12H11F2S+ 2 225.0544 -0.24
226.0622 C12H12F2S+ 2 226.0622 -0.22
227.034 C13H7O4+ 4 227.0339 0.55
227.0701 C12H13F2S+ 2 227.0701 -0.02
231.0207 C13H8ClO2+ 2 231.0207 -0.23
233.0362 C13H10ClO2+ 2 233.0364 -0.87
239.0702 C15H11O3+ 4 239.0703 -0.21
240.0777 C13H14F2S+ 2 240.0779 -0.87
241.0493 C12H11F2OS+ 4 241.0493 -0.24
241.0855 C13H15F2S+ 2 241.0857 -0.76
242.057 C12H12F2OS+ 3 242.0571 -0.8
242.0934 C13H16F2S+ 2 242.0935 -0.58
243.0213 C9H11ClF3S+ 3 243.0217 -1.69
243.0649 C12H13F2OS+ 4 243.065 -0.12
245.0266 C13H9O3S+ 3 245.0267 -0.41
246.034 C13H10O3S+ 3 246.0345 -1.94
246.0523 C13H10O5+ 4 246.0523 0.1
260.0232 C14H9ClO3+ 3 260.0235 -1.09
261.0313 C14H10ClO3+ 4 261.0313 0.01
262.0388 C12H13ClF2S+ 3 262.0389 -0.33
271.0058 C14H7O4S+ 3 271.006 -0.43
289.0162 C14H9O5S+ 2 289.0165 -0.97
PK$NUM_PEAK: 182
PK$PEAK: m/z int. rel.int.
51.023 18622.8 6
55.018 146577.9 52
62.9899 69370.4 24
63.0228 42469.9 15
65.0386 868578.9 308
66.01 625019.9 221
66.0464 376790.2 133
67.0178 220882.5 78
67.0542 116393 41
68.9971 97683.9 34
75.0228 400706.7 142
77.0385 229283.3 81
79.0177 187804.3 66
79.0542 42936.4 15
81.0334 114592.8 40
89.0384 647178.3 229
91.0541 485760 172
92.0255 230096.4 81
93.0334 265055.5 94
94.0412 184633.3 65
95.0127 25029.4 8
95.049 462409 164
98.9995 114546.6 40
102.0463 167405.5 59
103.0541 293533 104
105.0334 815815 289
105.0446 232646.5 82
107.0492 59610.5 21
108.0203 139926.2 49
109.0282 70411.7 24
110.9995 445301.4 158
111.0439 105172.1 37
112.0073 420004.8 149
113.0151 90033.9 31
115.0541 2814278.3 999
116.0619 165148.7 58
117.0696 173855.5 61
118.0411 143028.7 50
119.049 247353 87
120.0203 140536.4 49
121.0283 445486.3 158
122.036 20578.6 7
124.0073 90366.9 32
125.0151 81086.2 28
126.9944 635259.1 225
128.0619 2525589.8 896
129.01 148971.9154 52
129.0697 1320266.3 468
131.0126 146122.4 51
131.049 350397.2 124
131.0854 28679 10
132.0204 119262.6 42
133.0282 584394.1 207
137.0151 38185.1 13
138.0229 29389.5 10
138.0309 67798 24
138.9943 2114050 750
139.0055 489351 173
139.0541 344313.6 122
140.0021 582776.6 206
141.01 343482.8 121
141.0696 1409318.9 500
142.0776 562713.5 199
143.049 375794.3 133
143.0853 196042.7 69
144.0568 242605 86
145.0646 429894.3 152
146.036 105051 37
147.0438 400963 142
149.0231 479878.2 170
150.0229 199578.5 70
151.0388 749072.1 265
152.0022 90228.9 32
152.0618 1092028.7 387
153.0101 87548.7 31
153.0697 592705.7 210
154.0776 54799.4 19
154.9892 36176.3 12
155.0495 140100.1 49
155.0601 421066.6 149
156.0567 130009.9 46
157.0646 1864507.8 661
158.0363 121732.4 43
158.0725 105867.2 37
159.0439 94307.1 33
159.08 41824.7 14
163.0308 69194.9 24
164.0021 38111.2 13
165.01 427583.1 151
165.0543 93926.4 33
166.0182 66305.5 23
166.0259 107623 38
166.9892 1454268.7 516
167.0335 125832.9 44
167.997 211077.1 74
168.0567 203472.5 72
169.0049 308651.1 109
169.0646 679469.8 241
170.0357 19583.4 6
170.0725 162987.7 57
171.0438 355749.7 126
171.0802 548514.7 194
172.0515 84325.3 29
173.0594 210323.8 74
174.0309 117852.5716 41
175.0307 28309.7 10
175.0384 24395.6 8
177.01 86964.4 30
177.0464 31819.8 11
178.0178 1944384.3 690
178.9891 67015.2 23
179.0257 338474 120
181.0646 818050.2 290
182.0724 69466.1 24
182.9838 31343.5 11
183.0441 69978.3 24
183.0803 20365.7 7
184.0517 210732.8 74
184.9999 2094209.4 743
185.0596 1227570.3 435
186.0079 34076.4 12
186.0676 111991.3 39
187.0312 20829.1 7
187.039 90578 32
188.0467 228192.5849 81
191.0258 593252.9 210
191.0341 61907.8 21
191.9969 20522.4 7
192.0336 173783.7 61
195.0436 124621.6 44
195.08 20943.8 7
196.0514 103411.8 36
197.0595 1127444.6 400
198.0674 252578.1 89
199.0387 390101.5 138
199.0751 320734.8 113
200.0471 23446.6 8
201.0539 67031.4 23
202.0622 696241.3 247
203.0257 112017.6 39
204.0242 19814 7
204.0418 83234.6 29
205.0049 77503.9 27
205.0413 205112.3 72
206.0125 198365.3 70
207.0205 92781.8 32
209.0596 221991.3 78
210.0077 42510 15
211.0752 110679.7 39
212.083 106637.4 37
213.0544 1813514 643
214.0621 499445.2 177
215.0256 421320.5 149
215.07 234988 83
219.0207 263607.9 93
220.0283 235883.9 83
223.0751 111493.8 39
224.0467 26102.2 9
225.0543 1174834.5 417
226.0622 103990.8 36
227.034 129314.2 45
227.0701 780494.5 277
231.0207 138730.9 49
232.0284 192916.0572 68
233.0362 344376.4 122
239.0702 39327 13
240.0777 77108.1 27
241.0493 1787956.8 634
241.0855 422728 150
242.057 105005.5 37
242.0934 109948.2 39
243.0213 39047 13
243.0649 410613.2 145
245.0266 71764.7 25
246.034 74091.8 26
246.0523 195487.1 69
259.0154 115481.9364 40
260.0232 108009.3 38
261.0313 148251 52
262.0388 907351.7 322
271.0058 155872.4 55
289.0162 31438.7 11
//
