ACCESSION: MSBNK-Eawag-EQ317705
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 458.0644
MS$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: splash10-03fr-0980000000-4cbc23a6f377a224dc3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0227 C4H3+ 1 51.0229 -3.66
55.018 C3H3O+ 1 55.0178 2.71
62.99 CH3OS+ 1 62.9899 0.76
63.0227 C5H3+ 1 63.0229 -3.12
65.0386 C5H5+ 1 65.0386 0.21
66.01 C4H2O+ 1 66.01 0.36
66.0464 C5H6+ 1 66.0464 0.13
67.0178 C4H3O+ 1 67.0178 -0.91
67.0542 C5H7+ 1 67.0542 -0.1
68.997 C3HO2+ 1 68.9971 -1.97
75.0228 C6H3+ 1 75.0229 -1.55
77.0385 C6H5+ 1 77.0386 -0.99
79.0178 C5H3O+ 1 79.0178 -1.15
79.0539 C6H7+ 1 79.0542 -3.75
81.0334 C5H5O+ 1 81.0335 -1.13
89.0384 C7H5+ 1 89.0386 -2.1
91.0541 C7H7+ 1 91.0542 -1.06
92.0256 C6H4O+ 1 92.0257 -1.05
93.0334 C6H5O+ 1 93.0335 -0.98
94.0413 C6H6O+ 1 94.0413 0.04
95.0127 C5H3O2+ 1 95.0128 -0.8
95.0491 C6H7O+ 1 95.0491 -0.75
98.9996 C5H4Cl+ 1 98.9996 -0.35
102.0463 C8H6+ 1 102.0464 -1.29
103.0541 C8H7+ 1 103.0542 -1.13
105.0334 C7H5O+ 1 105.0335 -0.87
105.0444 C6H5N2+ 1 105.0447 -2.71
107.0491 C7H7O+ 1 107.0491 -0.76
108.0206 C6H4O2+ 1 108.0206 0.27
109.0283 C6H5O2+ 1 109.0284 -0.6
110.9997 C6H4Cl+ 1 110.9996 0.77
111.0439 C6H7O2+ 1 111.0441 -1.49
112.0074 C6H5Cl+ 1 112.0074 -0.71
113.0152 C6H6Cl+ 1 113.0153 -0.3
115.0541 C9H7+ 1 115.0542 -1.19
116.0619 C9H8+ 1 116.0621 -1.05
117.0697 C9H9+ 1 117.0699 -1.77
118.041 C8H6O+ 1 118.0413 -2.42
119.049 C8H7O+ 1 119.0491 -1.1
120.0203 C7H4O2+ 1 120.0206 -2.34
121.0282 C7H5O2+ 1 121.0284 -1.45
122.0361 C7H6O2+ 1 122.0362 -1.4
124.0073 C7H5Cl+ 1 124.0074 -0.96
125.0152 C7H6Cl+ 1 125.0153 -0.35
126.9944 C6H4ClO+ 1 126.9945 -1.01
128.0619 C10H8+ 1 128.0621 -1.26
129.0697 C10H9+ 1 129.0699 -1.14
131.0126 C8H3O2+ 1 131.0128 -1.57
131.049 C9H7O+ 1 131.0491 -0.85
131.0854 C10H11+ 1 131.0855 -1.35
132.0205 C8H4O2+ 1 132.0206 -0.91
133.0283 C8H5O2+ 1 133.0284 -0.49
137.0152 C8H6Cl+ 1 137.0153 -0.4
138.023 C8H7Cl+ 1 138.0231 -0.65
138.031 C5H8F2S+ 2 138.0309 0.73
138.9943 C7H4ClO+ 1 138.9945 -1.21
139.0055 C3H7O4S+ 1 139.006 -3.43
139.054 C11H7+ 1 139.0542 -1.34
140.0021 C7H5ClO+ 1 140.0023 -1.46
141.01 C7H6ClO+ 1 141.0102 -1.34
141.0697 C11H9+ 1 141.0699 -1.47
142.0776 C11H10+ 1 142.0777 -0.65
143.0491 C10H7O+ 1 143.0491 -0.01
143.0855 C11H11+ 1 143.0855 -0.4
144.0568 C10H8O+ 1 144.057 -1.36
145.0647 C10H9O+ 1 145.0648 -0.63
146.0359 C9H6O2+ 1 146.0362 -1.99
147.0439 C9H7O2+ 1 147.0441 -0.86
149.0232 C8H5O3+ 2 149.0233 -0.54
150.023 C9H7Cl+ 1 150.0231 -0.53
151.0388 C6H9F2S+ 2 151.0388 0.57
152.0022 C8H5ClO+ 1 152.0023 -1.28
152.0618 C12H8+ 1 152.0621 -1.39
153.01 C8H6ClO+ 1 153.0102 -0.97
153.0697 C12H9+ 1 153.0699 -1.09
154.0776 C12H10+ 1 154.0777 -0.6
154.9891 C7H4ClO2+ 1 154.9894 -2.15
155.049 C11H7O+ 1 155.0491 -1.04
155.06 C10H7N2+ 1 155.0604 -2.29
156.0567 C11H8O+ 1 156.057 -1.64
157.0647 C11H9O+ 1 157.0648 -0.84
158.036 C10H6O2+ 1 158.0362 -1.27
158.0724 C11H10O+ 1 158.0726 -1.37
159.0439 C10H7O2+ 1 159.0441 -1.04
159.0802 C11H11O+ 1 159.0804 -1.58
163.0308 C10H8Cl+ 1 163.0309 -0.46
164.0021 C9H5ClO+ 1 164.0023 -1.67
165.0101 C9H6ClO+ 1 165.0102 -0.36
165.0543 C7H11F2S+ 2 165.0544 -0.51
166.0179 C9H7ClO+ 1 166.018 -0.63
166.0258 C6H8F2OS+ 2 166.0258 0.04
166.9892 C8H4ClO2+ 1 166.9894 -1.16
167.0336 C6H9F2OS+ 2 167.0337 -0.29
167.9969 C8H5ClO2+ 1 167.9973 -1.9
168.0567 C12H8O+ 1 168.057 -1.76
169.0048 C8H6ClO2+ 1 169.0051 -1.5
169.0647 C12H9O+ 1 169.0648 -0.54
170.0363 C11H6O2+ 1 170.0362 0.29
170.0724 C12H10O+ 1 170.0726 -1.1
171.0439 C11H7O2+ 1 171.0441 -1.09
171.0803 C12H11O+ 1 171.0804 -1.06
172.0515 C11H8O2+ 1 172.0519 -1.98
173.0594 C11H9O2+ 1 173.0597 -1.59
175.0306 C11H8Cl+ 1 175.0309 -1.85
175.0382 C8H9F2S+ 2 175.0388 -3.17
177.0101 C10H6ClO+ 1 177.0102 -0.45
177.0464 C11H10Cl+ 1 177.0466 -0.7
178.0178 C10H7ClO+ 1 178.018 -0.98
178.9891 C9H4ClO2+ 1 178.9894 -1.75
179.0257 C10H8ClO+ 1 179.0258 -0.78
181.0646 C13H9O+ 1 181.0648 -1
182.0726 C13H10O+ 1 182.0726 -0.25
182.9841 C6H6ClF2S+ 2 182.9841 -0.06
183.0443 C12H7O2+ 2 183.0441 1.06
183.0802 C13H11O+ 1 183.0804 -1.59
184.0518 C12H8O2+ 1 184.0519 -0.49
184.9999 C6H8ClF2S+ 2 184.9998 0.48
185.0596 C12H9O2+ 1 185.0597 -0.79
186.008 C8H7ClO3+ 3 186.0078 1.17
186.0311 C11H6O3+ 2 186.0311 -0.14
186.0673 C12H10O2+ 1 186.0675 -1.13
187.031 C12H8Cl+ 1 187.0309 0.46
187.0391 C11H7O3+ 3 187.039 0.75
187.0757 C12H11O2+ 3 187.0754 1.84
188.0465 C9H10F2S+ 2 188.0466 -0.47
191.0257 C11H8ClO+ 1 191.0258 -0.47
191.034 C10H7O4+ 3 191.0339 0.39
191.9972 C10H5ClO2+ 1 191.9973 -0.36
192.0335 C11H9ClO+ 1 192.0336 -0.49
195.0443 C13H7O2+ 3 195.0441 1.41
195.0804 C14H11O+ 1 195.0804 -0.42
196.0517 C13H8O2+ 1 196.0519 -0.87
197.0595 C13H9O2+ 1 197.0597 -0.84
198.0674 C13H10O2+ 1 198.0675 -0.71
199.0388 C10H9F2S+ 2 199.0388 0.33
199.0752 C13H11O2+ 1 199.0754 -0.73
200.0468 C12H8O3+ 3 200.0468 0.07
201.0543 C10H11F2S+ 2 201.0544 -0.52
202.0623 C10H12F2S+ 2 202.0622 0.15
203.0254 C12H8ClO+ 1 203.0258 -2.16
204.0244 C5H7F3O5+ 3 204.024 1.87
204.042 C11H8O4+ 4 204.0417 1.67
205.005 C11H6ClO2+ 2 205.0051 -0.26
205.0416 C12H10ClO+ 1 205.0415 0.49
206.0128 C11H7ClO2+ 1 206.0129 -0.67
206.0496 C12H11ClO+ 2 206.0493 1.29
207.0207 C11H8ClO2+ 2 207.0207 0.08
209.0597 C14H9O2+ 2 209.0597 0.12
210.007 C8H9ClF2S+ 2 210.0076 -2.94
211.075 C14H11O2+ 1 211.0754 -1.83
212.0831 C14H12O2+ 2 212.0832 -0.15
213.0545 C11H11F2S+ 2 213.0544 0.36
215.0257 C13H8ClO+ 1 215.0258 -0.79
215.0702 C11H13F2S+ 3 215.0701 0.45
216.0338 C13H9ClO+ 2 216.0336 0.58
217.0413 C13H10ClO+ 1 217.0415 -0.78
219.0206 C12H8ClO2+ 1 219.0207 -0.79
220.0285 C12H9ClO2+ 2 220.0286 -0.36
223.0751 C15H11O2+ 1 223.0754 -1.06
224.0471 C14H8O3+ 4 224.0468 1.31
225.0544 C12H11F2S+ 2 225.0544 0.07
226.0623 C12H12F2S+ 3 226.0622 0.27
227.0339 C13H7O4+ 3 227.0339 -0.11
227.0701 C12H13F2S+ 3 227.0701 0.25
230.0571 C11H12F2OS+ 3 230.0571 -0.19
231.0208 C13H8ClO2+ 3 231.0207 0.24
232.0271 C11H8ClF3+ 1 232.0261 4.08
232.038 C9H9FO6+ 2 232.0378 1
233.0363 C13H10ClO2+ 2 233.0364 -0.4
234.0441 C13H11ClO2+ 2 234.0442 -0.51
239.0703 C15H11O3+ 4 239.0703 0.33
240.0778 C13H14F2S+ 3 240.0779 -0.21
241.0493 C12H11F2OS+ 4 241.0493 0.05
241.0855 C13H15F2S+ 2 241.0857 -0.81
242.0572 C12H12F2OS+ 4 242.0571 0.27
242.0935 C13H16F2S+ 3 242.0935 0.04
243.0214 C9H11ClF3S+ 3 243.0217 -1.07
245.0264 C13H9O3S+ 3 245.0267 -1.15
246.0343 C13H10O3S+ 3 246.0345 -0.96
246.0522 C13H10O5+ 4 246.0523 -0.34
259.0158 C14H8ClO3+ 4 259.0156 0.55
260.0234 C14H9ClO3+ 4 260.0235 -0.17
261.0316 C14H10ClO3+ 4 261.0313 1.08
262.039 C12H13ClF2S+ 4 262.0389 0.28
271.0055 C14H7O4S+ 2 271.006 -1.83
273.0222 C14H9O4S+ 2 273.0216 2.03
274.9999 C13H7O5S+ 2 275.0009 -3.42
277.0261 C14H10ClO4+ 5 277.0262 -0.23
287.0376 C15H11O4S+ 2 287.0373 1.27
289.0163 C14H9O5S+ 2 289.0165 -0.87
290.0241 C14H10O5S+ 2 290.0243 -0.85
PK$NUM_PEAK: 194
PK$PEAK: m/z int. rel.int.
51.0227 15936.5 2
55.018 137993.2 19
62.99 67817 9
63.0227 19340.6 2
65.0386 396537.4 54
66.01 474769.6 65
66.0464 300102.2 41
67.0178 104262.2 14
67.0542 70577.4 9
68.997 70832.9 9
75.0228 73890.4 10
77.0385 72322.7 9
79.0178 96698.9 13
79.0539 19580.5 2
81.0334 98513.8 13
89.0384 183402.5 25
91.0541 221551.2 30
92.0256 99155.1 13
93.0334 274732.4 37
94.0413 224347.9 30
95.0127 18717.9 2
95.0491 274559.8 37
98.9996 42684.8 5
102.0463 32948.8 4
103.0541 110486.4 15
105.0334 370392.9 51
105.0444 24463.9 3
107.0491 98797.2 13
108.0206 31987.2 4
109.0283 93476.4 12
110.9997 148930.7 20
111.0439 70821.1 9
112.0074 143005.9 19
113.0152 37249.7 5
115.0541 862095.3 118
116.0619 113569.3 15
117.0697 133431 18
118.041 18781.6 2
119.049 243886.6 33
120.0203 106025.2 14
121.0282 395965.4 54
122.0361 77735.5 10
124.0073 96577.6 13
125.0152 69421.4 9
126.9944 644714.6 88
128.0619 1111617.7 153
129.0697 750714.6 103
131.0126 40484.3 5
131.049 167684.7 23
131.0854 76266.3 10
132.0205 106169.8 14
133.0283 440284.6 60
137.0152 24423.2 3
138.023 19270.8 2
138.031 26060.2 3
138.9943 973851.2 134
139.0055 183753.1 25
139.054 155617.4 21
140.0021 525253.6 72
141.01 366045.9 50
141.0697 681375.7 94
142.0776 469583.8 64
143.0491 212165 29
143.0855 440643.6 60
144.0568 166327.5 22
145.0647 184584.3 25
146.0359 36898.2 5
147.0439 342849.2 47
149.0232 638694 88
150.023 140842.6 19
151.0388 486934.1 67
152.0022 88105.9 12
152.0618 409678.5 56
153.01 75704.3 10
153.0697 619091.3 85
154.0776 63843 8
154.9891 83906.2 11
155.049 96783.2 13
155.06 136814.1 18
156.0567 79491.9 10
157.0647 1805757 249
158.036 102473.6 14
158.0724 105821.4 14
159.0439 37010.9 5
159.0802 33786.7 4
163.0308 99770.2 13
164.0021 88509.3 12
165.0101 446928 61
165.0543 165470.1 22
166.0179 101198.4 13
166.0258 74073.6 10
166.9892 1681101 231
167.0336 203344.4 28
167.9969 386758.5 53
168.0567 115768.6 15
169.0048 370423.8 51
169.0647 428013.9 59
170.0363 38994 5
170.0724 241514 33
171.0439 287061.4 39
171.0803 821163.1 113
172.0515 69379.8 9
173.0594 187208.2 25
174.031 101252.1338 13
175.0306 127072.6 17
175.0382 28040.5 3
177.0101 35223.3 4
177.0464 34436.7 4
178.0178 2358016.5 325
178.9891 42715.4 5
179.0257 375921.8 51
181.0646 782259.5 107
182.0726 94430.1 13
182.9841 74979.3 10
183.0443 24019.7 3
183.0802 21256.3 2
184.0518 186994.9 25
184.9999 1982036.6 273
185.0596 1530841 211
186.008 68717.3 9
186.0311 32328.6 4
186.0673 39574.6 5
187.031 37095.8 5
187.0391 70944.1 9
187.0757 42426.4 5
188.0465 107247.8 14
191.0257 544838.6 75
191.034 63406.9 8
191.9972 38458.6 5
192.0335 465364.6 64
195.0443 81250.3 11
195.0804 86095.2 11
196.0517 85055.6 11
197.0595 907805.3 125
198.0674 322969.2 44
199.0388 401583.8 55
199.0752 748753.4 103
200.0468 24230.7 3
201.0543 81171.8 11
202.0623 1493022.1 206
203.0254 76410.1 10
204.0244 25605.6 3
204.042 80796.1 11
205.005 137773.7 19
205.0416 348499.4 48
206.0128 382659.9 52
206.0496 27044 3
207.0207 169496.3 23
209.0597 368397.7 50
210.007 33311.8 4
211.075 151934.2 20
212.0831 153916.9 21
213.0545 1404831.4 193
214.0624 998347.8234 137
215.0257 427185.7 58
215.0702 344959.8 47
216.0338 61553.2 8
217.0413 69357.4 9
219.0206 504277.7 69
220.0285 858234.6 118
223.0751 111707.7 15
224.0471 23605.2 3
225.0544 1774035.8 244
226.0623 189997.6 26
227.0339 158063.9 21
227.0701 2096951.6 289
230.0571 19397.9 2
231.0208 158500.1 21
232.0271 288387.7 39
232.038 99550.5 13
233.0363 809093.9 111
234.0441 109567.1 15
239.0703 75578 10
240.0778 310802.8 42
241.0493 3232934.3 446
241.0855 832079 114
242.0572 906016.5 125
242.0935 531929.2 73
243.0214 168524 23
243.0651 988205.9428 136
245.0264 117559 16
246.0343 320220.5 44
246.0522 308460.5 42
259.0158 116813.6 16
260.0234 433053.2 59
261.0316 427697.2 59
262.039 7239611.7 999
271.0055 246663.3 34
273.0222 32175.3 4
274.9999 22766.6 3
277.0261 92505.4 12
287.0376 23038.4 3
289.0163 518732.3 71
290.0241 48853.9 6
//
