ACCESSION: MSBNK-Eawag-EQ418202
RECORD_TITLE: Cycloxydim-TP BH 517-TSO E/Z-isomer; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0fc0-0980000000-e45c7bd4dd6ba9da3468
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0334 C3H5O+ 1 57.0335 -1.36
62.9898 CH3OS+ 1 62.9899 -1.44
67.0545 C5H7+ 1 67.0542 3.37
70.0649 C4H8N+ 1 70.0651 -3.49
71.0492 C4H7O+ 1 71.0491 1.53
82.0651 C5H8N+ 1 82.0651 -0.55
84.0808 C5H10N+ 1 84.0808 0.72
86.0961 C5H12N+ 1 86.0964 -3.5
87.0263 C4H7S+ 1 87.0263 -0.41
93.0699 C7H9+ 1 93.0699 -0.09
99.0265 C5H7S+ 1 99.0263 2.2
101.0419 C5H9S+ 1 101.0419 -0.01
105.0697 C8H9+ 1 105.0699 -1.36
107.0491 C7H7O+ 1 107.0491 0.04
108.0444 C6H6NO+ 1 108.0444 0.04
110.06 C6H8NO+ 1 110.06 -0.02
112.0757 C6H10NO+ 1 112.0757 0
113.0417 C6H9S+ 1 113.0419 -1.82
117.0367 C5H9OS+ 1 117.0369 -1.21
117.07 C9H9+ 1 117.0699 0.73
124.076 CH16O4S+ 2 124.0764 -2.75
129.0372 C6H9OS+ 1 129.0369 2.38
129.0701 C10H9+ 1 129.0699 2.06
132.0442 C8H6NO+ 1 132.0444 -1.74
133.0649 C9H9O+ 1 133.0648 1.15
135.0804 C9H11O+ 1 135.0804 -0.27
136.0396 C7H6NO2+ 1 136.0393 1.98
136.0759 C8H10NO+ 2 136.0757 1.35
138.091 C8H12NO+ 1 138.0913 -2.14
139.0573 C8H11S+ 1 139.0576 -2.29
143.0855 C11H11+ 1 143.0855 -0.18
146.0599 C9H8NO+ 1 146.06 -0.73
150.0915 C9H12NO+ 2 150.0913 0.86
152.0704 C8H10NO2+ 1 152.0706 -1.13
153.0371 C8H9OS+ 1 153.0369 1.72
155.0522 C8H11OS+ 1 155.0525 -1.77
159.0801 C11H11O+ 1 159.0804 -2.27
160.0754 C10H10NO+ 1 160.0757 -1.63
161.0601 C10H9O2+ 1 161.0597 2.43
161.0834 C10H11NO+ 1 161.0835 -0.74
162.0915 C10H12NO+ 2 162.0913 1.18
165.0374 C9H9OS+ 1 165.0369 3.54
167.0524 C9H11OS+ 1 167.0525 -0.74
171.0474 C8H11O2S+ 1 171.0474 -0.03
173.0958 C12H13O+ 1 173.0961 -1.8
174.0913 C11H12NO+ 2 174.0913 0
175.0754 C11H11O2+ 1 175.0754 0.5
177.0912 C11H13O2+ 1 177.091 1.14
178.0862 C10H12NO2+ 1 178.0863 -0.2
180.1019 C10H14NO2+ 1 180.1019 -0.15
181.1097 C10H15NO2+ 1 181.1097 0.03
183.117 C14H15+ 1 183.1168 1.2
185.0629 C9H13O2S+ 1 185.0631 -0.74
192.0481 C10H10NOS+ 1 192.0478 1.74
195.0468 C10H11O2S+ 1 195.0474 -3.37
196.0964 C10H14NO3+ 1 196.0968 -2.19
200.1067 C13H14NO+ 1 200.107 -1.56
201.1272 C14H17O+ 1 201.1274 -1.02
202.1226 C13H16NO+ 2 202.1226 -0.08
204.1383 C13H18NO+ 2 204.1383 0.26
207.0831 C12H15OS+ 1 207.0838 -3.61
211.0781 C11H15O2S+ 1 211.0787 -2.78
211.1118 C15H15O+ 1 211.1117 0.43
213.0576 C16H7N+ 2 213.0573 1.21
216.138 C14H18NO+ 2 216.1383 -1.24
218.0992 C13H16NS+ 1 218.0998 -2.7
222.0947 C12H16NOS+ 1 222.0947 0.16
226.0893 C11H16NO2S+ 1 226.0896 -1.48
226.1222 C15H16NO+ 2 226.1226 -1.79
227.0731 C17H9N+ 2 227.073 0.74
227.1069 C15H15O2+ 1 227.1067 0.95
227.1303 C15H17NO+ 2 227.1305 -0.62
228.1172 C12H20O2S+ 1 228.1179 -2.78
228.1382 C15H18NO+ 2 228.1383 -0.4
229.1227 C15H17O2+ 1 229.1223 1.71
229.1442 C12H21O4+ 1 229.1434 3.53
230.1527 C12H22O4+ NA 230.1513 6.39
233.1 C14H17OS+ 1 233.0995 2.25
234.0943 C13H16NOS+ 1 234.0947 -1.84
236.1101 C13H18NOS+ 1 236.1104 -1.13
250.1252 C14H20NOS+ 1 250.126 -3.25
251.1105 C14H19O2S+ 1 251.11 1.73
252.1053 C13H18NO2S+ 1 252.1053 -0.07
252.1408 C14H22NOS+ 1 252.1417 -3.25
254.0845 C12H16NO3S+ 1 254.0845 -0.36
254.1206 C13H20NO2S+ 1 254.1209 -1.35
260.11 C15H18NOS+ 1 260.1104 -1.55
261.0945 C15H17O2S+ 1 261.0944 0.43
262.1257 C15H20NOS+ 1 262.126 -1.15
264.1051 C14H18NO2S+ 1 264.1053 -0.84
268.1368 C14H22NO2S+ 1 268.1366 0.72
278.1207 C15H20NO2S+ 1 278.1209 -0.9
279.1036 C15H19O3S+ 1 279.1049 -4.85
280.1365 C15H22NO2S+ 1 280.1366 -0.21
296.1314 C15H22NO3S+ 1 296.1315 -0.33
298.147 C15H24NO3S+ 1 298.1471 -0.4
342.1735 C17H28NO4S+ 1 342.1734 0.43
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
57.0334 707988.8 11
62.9898 1520436.2 24
67.0545 669744.2 10
70.0649 638347.7 10
71.0492 375458.8 5
82.0651 530557.3 8
84.0808 748381.1 11
86.0961 428866.9 6
87.0263 2225556.5 35
93.0699 552131 8
99.0265 776591.2 12
101.0419 11925705 190
105.0697 651997.2 10
107.0491 597480.1 9
108.0444 521452.7 8
110.06 8420323 134
112.0757 8013535 128
113.0417 623592.8 9
117.0367 1922760.9 30
117.07 673186.5 10
124.076 703909.9 11
129.0372 914808.3 14
129.0701 445495.5 7
132.0442 665406.1 10
133.0649 412343.7 6
135.0804 872467.6 13
136.0396 966286.5 15
136.0759 566531.4 9
138.091 418609.9 6
139.0573 497166.3 7
143.0855 400305.4 6
146.0599 694822.4 11
150.0915 2525086.8 40
152.0704 1555404.9 24
153.0371 2453455.5 39
155.0522 894223.6 14
159.0801 553450.9 8
160.0754 1029544.6 16
161.0601 2246546.8 35
161.0834 2105146 33
162.0915 1370050.6 21
165.0374 615290.5 9
167.0524 1305663.5 20
171.0474 6824306.5 109
173.0958 927055.9 14
174.0913 3853418.5 61
175.0754 3126255 49
177.0912 755443.8 12
178.0862 62526992 999
180.1019 5104849.5 81
181.1097 1279742.9 20
183.117 621515.9 9
185.0629 1845917.6 29
192.0481 1319402.6 21
195.0468 594944.6 9
196.0964 1608769 25
200.1067 430912 6
201.1272 2262823.5 36
202.1226 1750500.5 27
204.1383 639127.2 10
207.0831 325303.8 5
211.0781 845674.9 13
211.1118 501011.8 8
213.0576 822584.6 13
216.138 676434.4 10
218.0992 454915.2 7
222.0947 476455.5 7
226.0893 1033756.5 16
226.1222 830382.8 13
227.0731 1107244.5 17
227.1069 1119336 17
227.1303 998342.6 15
228.1172 427234.5 6
228.1382 4356150.5 69
229.1227 3708668 59
229.1442 433090.3 6
230.1527 367408.9 5
233.1 761052.3 12
234.0943 1260058.4 20
236.1101 2476619 39
250.1252 694756.9 11
251.1105 820144.9 13
252.1053 7613910.5 121
252.1408 418627.7 6
254.0845 19340970 309
254.1206 4771193 76
260.11 909701.9 14
261.0945 730983.9 11
262.1257 852767.1 13
264.1051 345733.4 5
268.1368 743428.8 11
278.1207 8297267.5 132
279.1036 1397338.6 22
280.1365 44666508 713
296.1314 21872622 349
296.1658 665773.6 10
298.147 1797586.6 28
342.1735 5955085.5 95
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