ACCESSION: MSBNK-Eawag-EQ418203
RECORD_TITLE: Cycloxydim-TP BH 517-TSO E/Z-isomer; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
DATE: 2019.12.03
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], M. Stravs [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4182
CH$NAME: Cycloxydim-TP BH 517-TSO E/Z-isomer
CH$NAME: Cycloxydim sulfoxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H27NO4S
CH$EXACT_MASS: 341.1661
CH$SMILES: CCC\C(=N/OCC)C1=C(O)CC(CC1=O)C1CCCS(=O)C1
CH$IUPAC: InChI=1S/C17H27NO4S/c1-3-6-14(18-22-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-23(21)11-12/h12-13,19H,3-11H2,1-2H3/b18-14+
CH$LINK: INCHIKEY
SVKHAVSUBSUFBQ-NBVRZTHBSA-N
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
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 7.731 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 342.1734
MS$FOCUSED_ION: PRECURSOR_M/Z 342.1734
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.1
PK$SPLASH: splash10-01u0-1930000000-7cc375ee674bc25d7454
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 0.06
55.0542 C4H7+ 1 55.0542 -0.22
57.0335 C3H5O+ 1 57.0335 0.25
58.995 C2H3S+ 1 58.995 0.74
62.9899 CH3OS+ 1 62.9899 -0.23
65.0386 C5H5+ 1 65.0386 0.57
67.0541 C5H7+ 1 67.0542 -1.41
68.0494 C4H6N+ 1 68.0495 -1.49
69.0336 C4H5O+ 1 69.0335 2.12
69.0698 C5H9+ 1 69.0699 -0.53
70.0651 C4H8N+ 1 70.0651 -0.88
73.0105 C3H5S+ 1 73.0106 -2.07
79.0542 C6H7+ 1 79.0542 -0.09
81.07 C6H9+ 1 81.0699 1.29
82.0652 C5H8N+ 1 82.0651 1.49
84.081 C5H10N+ 1 84.0808 2.44
85.011 C4H5S+ 1 85.0106 4.46
87.0264 C4H7S+ 1 87.0263 0.64
91.0542 C7H7+ 1 91.0542 0.02
93.0697 C7H9+ 1 93.0699 -1.81
95.013 C5H3O2+ 1 95.0128 2.65
95.0493 C6H7O+ 1 95.0491 1.83
95.0858 C7H11+ 1 95.0855 2.38
99.0263 C5H7S+ 1 99.0263 -0.42
101.0419 C5H9S+ 1 101.0419 -0.01
105.0699 C8H9+ 1 105.0699 0.02
107.0491 C7H7O+ 1 107.0491 -0.24
107.0857 C8H11+ 1 107.0855 1.32
108.0442 C6H6NO+ 1 108.0444 -1.73
109.0284 C6H5O2+ 1 109.0284 -0.08
109.0649 C7H9O+ 1 109.0648 0.62
110.06 C6H8NO+ 1 110.06 -0.15
111.0443 C6H7O2+ 1 111.0441 1.93
112.0757 C6H10NO+ 1 112.0757 -0.27
113.042 C6H9S+ 1 113.0419 0.13
115.0542 C9H7+ 1 115.0542 -0.33
117.037 C5H9OS+ 1 117.0369 0.81
117.0701 C9H9+ 1 117.0699 1.71
119.0857 C9H11+ 1 119.0855 1.31
121.0648 C8H9O+ 1 121.0648 -0.02
122.0601 C7H8NO+ 1 122.06 0.17
122.0964 C8H12N+ 1 122.0964 -0.09
123.044 C7H7O2+ 1 123.0441 -0.62
123.0806 C8H11O+ 1 123.0804 0.93
124.0755 C7H10NO+ 1 124.0757 -1.23
125.0419 C7H9S+ 1 125.0419 -0.56
127.0578 C7H11S+ 1 127.0576 1.32
128.0709 C6H10NO2+ 1 128.0706 2.58
129.0368 C6H9OS+ 1 129.0369 -0.46
129.0699 C10H9+ 1 129.0699 0.17
131.0856 C10H11+ 1 131.0855 0.35
132.0446 C8H6NO+ 2 132.0444 1.27
132.0809 C9H10N+ 2 132.0808 1.32
133.0647 C9H9O+ 1 133.0648 -1.02
133.1013 C10H13+ 1 133.1012 1.2
134.0967 C9H12N+ 2 134.0964 1.93
135.0803 C9H11O+ 1 135.0804 -0.95
136.0394 C7H6NO2+ 1 136.0393 0.86
136.0757 C8H10NO+ 1 136.0757 -0.1
137.0599 C8H9O2+ 1 137.0597 1.75
138.0918 C2H18O4S+ 2 138.092 -1.4
139.058 C8H11S+ 1 139.0576 2.87
143.0856 C11H11+ 1 143.0855 0.78
145.1013 C11H13+ 1 145.1012 0.94
146.0602 C9H8NO+ 2 146.06 1.05
146.0964 C10H12N+ 2 146.0964 0.16
147.0802 C10H11O+ 1 147.0804 -1.43
150.0913 C9H12NO+ 2 150.0913 -0.05
152.0708 C8H10NO2+ 1 152.0706 1.08
152.1073 C9H14NO+ 2 152.107 2.22
153.0368 C8H9OS+ 1 153.0369 -0.57
157.0658 C11H9O+ NA 157.0648 6.18
158.0959 C11H12N+ 1 158.0964 -3.51
159.0807 C11H11O+ 1 159.0804 1.47
160.0761 C4H16O4S+ 2 160.0764 -1.75
161.0597 C10H9O2+ 1 161.0597 0.15
161.0826 C10H11NO+ NA 161.0835 -5.95
161.0957 C11H13O+ 1 161.0961 -2.65
162.0916 C10H12NO+ 2 162.0913 1.56
163.0757 C10H11O2+ 1 163.0754 2.18
164.1072 C10H14NO+ 2 164.107 1.04
165.0363 C9H9OS+ 1 165.0369 -3.39
167.0526 C9H11OS+ 1 167.0525 0.63
171.0475 C8H11O2S+ 1 171.0474 0.68
171.0804 C12H11O+ 1 171.0804 -0.45
172.1124 C12H14N+ 2 172.1121 1.68
173.0961 C12H13O+ 1 173.0961 -0.04
174.0912 C11H12NO+ 2 174.0913 -0.52
175.0755 C11H11O2+ 1 175.0754 1.02
175.0983 C11H13NO+ 1 175.0992 -4.68
176.1069 C11H14NO+ 2 176.107 -0.47
177.1148 C11H15NO+ 2 177.1148 -0.01
178.0862 C10H12NO2+ 1 178.0863 -0.11
180.1018 C10H14NO2+ 1 180.1019 -0.75
181.1096 C10H15NO2+ 1 181.1097 -0.47
185.0632 C9H13O2S+ 1 185.0631 0.5
185.0963 C13H13O+ 1 185.0961 1.02
187.0979 C12H13NO+ NA 187.0992 -6.53
188.1073 C12H14NO+ 2 188.107 1.8
190.0858 C11H12NO2+ 1 190.0863 -2.32
191.0927 C11H13NO2+ NA 191.0941 -7
192.0481 C10H10NOS+ 1 192.0478 1.74
194.1178 C11H16NO2+ 1 194.1176 1.09
196.097 C10H14NO3+ 1 196.0968 1.08
199.1122 C14H15O+ 1 199.1117 2.15
201.1277 C14H17O+ 1 201.1274 1.33
202.1225 C13H16NO+ 2 202.1226 -0.91
204.1021 C12H14NO2+ 1 204.1019 1.12
204.138 C13H18NO+ 2 204.1383 -1.24
206.118 C12H16NO2+ 1 206.1176 1.96
212.0741 C10H14NO2S+ 1 212.074 0.58
218.1176 C13H16NO2+ 1 218.1176 0.12
218.1535 C14H20NO+ 2 218.1539 -1.81
228.1386 C15H18NO+ 2 228.1383 1.14
229.1226 C15H17O2+ 1 229.1223 1.38
232.1338 C14H18NO2+ 1 232.1332 2.69
236.11 C13H18NOS+ 1 236.1104 -1.39
246.1492 C15H20NO2+ 1 246.1489 1.56
252.1052 C13H18NO2S+ 1 252.1053 -0.13
252.1416 C14H22NOS+ 1 252.1417 -0.4
254.0841 C12H16NO3S+ 1 254.0845 -1.86
254.1211 C13H20NO2S+ 1 254.1209 0.69
262.126 C15H20NOS+ 1 262.126 -0.1
263.1102 C15H19O2S+ 1 263.11 0.81
264.1047 C14H18NO2S+ 1 264.1053 -2.11
278.1208 C15H20NO2S+ 1 278.1209 -0.47
280.1365 C15H22NO2S+ 1 280.1366 -0.43
296.1319 C15H22NO3S+ 1 296.1315 1.22
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
55.0178 414850.5 8
55.0542 1101176.4 21
57.0335 1659272.9 32
58.995 1957236.5 38
62.9899 3155857.5 61
65.0386 599159.7 11
67.0541 2536066.2 49
68.0494 1349558.2 26
69.0336 553136.8 10
69.0698 663550.2 12
70.0651 1367974.6 26
73.0105 784278.8 15
79.0542 1444509.8 28
81.07 1086428.2 21
82.0652 1828817.4 35
84.081 358473.2 7
85.011 410286.8 8
87.0264 3840017.5 75
91.0542 1826485.4 35
93.0697 1971807.2 38
95.013 332385 6
95.0493 514678.8 10
95.0858 490944.1 9
99.0263 1399309.5 27
101.0419 12511070 244
105.0699 2903552.5 56
107.0491 3061876.8 59
107.0857 1141441.6 22
108.0442 2409445.2 47
109.0284 520985.5 10
109.0649 1301064.9 25
110.06 10284449 201
111.0443 1030346.8 20
112.0757 12356072 241
113.042 967895.5 18
115.0542 1375190.5 26
117.037 714027.2 13
117.0701 3021912.5 59
119.0857 692775.1 13
121.0648 1906578.4 37
122.0601 399917.4 7
122.0964 2474227 48
123.044 670317.1 13
123.0806 551328.8 10
124.0755 1755619.8 34
125.0419 1198620.2 23
127.0578 495789.2 9
128.0709 704997.1 13
129.0368 3736839 73
129.0699 1598682.4 31
131.0856 1295894.8 25
132.0446 1610405.8 31
132.0809 656897.3 12
133.0647 2661734.5 52
133.1013 339705.1 6
134.0967 527328.6 10
135.0803 1935875.2 37
136.0394 3314547.2 64
136.0757 1507955.8 29
137.0599 778111.3 15
138.0918 953751.9 18
139.058 1016346.4 19
143.0856 955679.9 18
145.1013 724306.6 14
146.0602 1956975.1 38
146.0964 954799.6 18
147.0802 1807878.9 35
150.0913 8312270 162
152.0708 1192325.6 23
152.1073 814050.4 15
153.0368 2657462 51
157.0658 588110.4 11
158.0959 575368.2 11
159.0807 2073862.8 40
160.0761 2387563.8 46
161.0597 7484762.5 146
161.0826 1406608.9 27
161.0957 590569.8 11
162.0916 1556268.1 30
163.0757 1077327.4 21
164.1072 396365.6 7
165.0363 519431.1 10
167.0526 1509699.4 29
171.0475 3849266.8 75
171.0804 703196.2 13
172.1124 469397.3 9
173.0961 1276057.1 24
174.0912 3722622 72
175.0755 3709038 72
175.0983 1397937.2 27
176.1069 915468.1 17
177.1148 689705.1 13
178.0862 51098040 999
180.1018 6477235.5 126
181.1096 1285325.1 25
185.0632 1000978.9 19
185.0963 799025.4 15
187.0979 348505.8 6
188.1073 750010.8 14
190.0858 670571.9 13
191.0927 419635.6 8
192.0481 674009.1 13
194.1178 717260.1 14
196.097 1018637.1 19
199.1122 338059.7 6
201.1277 1066569 20
202.1225 2956864.2 57
204.1021 3250457 63
204.138 1574781.6 30
206.118 563269.1 11
212.0741 808166 15
218.1176 1080621.6 21
218.1535 492903.5 9
228.1386 1031741.6 20
229.1226 1047820.3 20
232.1338 501853.7 9
236.11 1387975.1 27
246.1492 2301456.8 44
252.1052 2314347 45
252.1416 687543.2 13
254.0841 3447749.2 67
254.1211 1240639.4 24
262.126 596340.2 11
263.1102 1457873.9 28
264.1047 556962.4 10
278.1208 813060.3 15
280.1365 42722108 835
296.1319 995006.9 19
//
