ACCESSION: MSBNK-Eawag-EQ418204
RECORD_TITLE: Cycloxydim-TP BH 517-TSO E/Z-isomer; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0in9-3910000000-f3df89cb827261571b46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.39
55.0179 C3H3O+ 1 55.0178 1.73
55.0543 C4H7+ 1 55.0542 0.68
56.0494 C3H6N+ 1 56.0495 -0.73
57.0334 C3H5O+ 1 57.0335 -1.89
58.995 C2H3S+ 1 58.995 -0.1
62.9899 CH3OS+ 1 62.9899 -0.48
65.0386 C5H5+ 1 65.0386 -0.37
67.0542 C5H7+ 1 67.0542 -0.5
68.0495 C4H6N+ 1 68.0495 -0.15
69.0334 C4H5O+ 1 69.0335 -0.64
70.065 C4H8N+ 1 70.0651 -1.75
73.0105 C3H5S+ 1 73.0106 -1.34
77.0055 C2H5OS+ 1 77.0056 -0.47
79.0542 C6H7+ 1 79.0542 -0.18
80.0492 C5H6N+ 1 80.0495 -3.13
81.0333 C5H5O+ 1 81.0335 -2.47
81.0699 C6H9+ 1 81.0699 0.82
82.0651 C5H8N+ 1 82.0651 -0.74
84.0807 C5H10N+ 1 84.0808 -0.64
85.0105 C4H5S+ 1 85.0106 -1.47
87.0263 C4H7S+ 1 87.0263 0.03
91.0542 C7H7+ 1 91.0542 -0.06
93.0334 C6H5O+ 1 93.0335 -0.98
93.0699 C7H9+ 1 93.0699 0
94.0649 C6H8N+ 1 94.0651 -1.89
95.0126 C5H3O2+ 1 95.0128 -1.29
95.0491 C6H7O+ 1 95.0491 -0.82
95.0854 C7H11+ 1 95.0855 -1.23
96.0446 C5H6NO+ 1 96.0444 2.04
96.0807 C6H10N+ 1 96.0808 -0.91
97.0107 C5H5S+ 1 97.0106 0.43
99.0261 C5H7S+ 1 99.0263 -1.88
101.0419 C5H9S+ 1 101.0419 -0.01
103.0542 C8H7+ 1 103.0542 -0.22
105.0698 C8H9+ 1 105.0699 -0.49
107.0491 C7H7O+ 1 107.0491 0.04
107.0854 C8H11+ 1 107.0855 -1.46
108.0445 C6H6NO+ 1 108.0444 0.89
108.0806 C7H10N+ 1 108.0808 -1.73
109.0282 C6H5O2+ 1 109.0284 -2.24
109.0649 C7H9O+ 1 109.0648 0.69
110.06 C6H8NO+ 1 110.06 -0.08
111.0266 C6H7S+ 1 111.0263 3.14
111.0438 C6H7O2+ 1 111.0441 -2.46
112.0757 C6H10NO+ 1 112.0757 -0.2
113.0417 C6H9S+ 1 113.0419 -2.23
115.0542 C9H7+ 1 115.0542 -0.26
116.0617 C9H8+ 1 116.0621 -2.85
117.0699 C9H9+ 1 117.0699 -0.18
119.0855 C9H11+ 1 119.0855 -0.49
120.0803 C8H10N+ 1 120.0808 -3.98
121.0648 C8H9O+ 1 121.0648 -0.27
122.0598 C7H8NO+ 1 122.06 -2.2
122.0964 C8H12N+ 1 122.0964 -0.21
123.0259 C7H7S+ 1 123.0263 -3.49
123.0442 C7H7O2+ 1 123.0441 1
123.0806 C8H11O+ 1 123.0804 1.05
124.076 C7H10NO+ 2 124.0757 2.27
125.0418 C7H9S+ 1 125.0419 -1.11
128.0617 C10H8+ 1 128.0621 -2.48
128.0704 C6H10NO2+ 1 128.0706 -1.59
129.0368 C6H9OS+ 1 129.0369 -0.11
129.0698 C10H9+ 1 129.0699 -0.42
131.0854 C10H11+ 1 131.0855 -0.93
132.0444 C8H6NO+ 1 132.0444 0.23
132.0806 C9H10N+ 1 132.0808 -1.22
133.0647 C9H9O+ 1 133.0648 -0.34
134.0597 C8H8NO+ 1 134.06 -2.67
134.096 C9H12N+ 1 134.0964 -3.3
135.0441 C8H7O2+ 1 135.0441 0.25
135.0802 C9H11O+ 1 135.0804 -2.08
136.0393 C7H6NO2+ 1 136.0393 -0.27
136.0758 C8H10NO+ 2 136.0757 0.57
137.0597 C8H9O2+ 1 137.0597 0.3
138.0549 C7H8NO2+ 1 138.055 -0.2
138.0915 C8H12NO+ 2 138.0913 0.96
139.057 C8H11S+ 1 139.0576 -4.26
142.0774 C11H10+ 1 142.0777 -1.93
143.0853 C11H11+ 1 143.0855 -1.35
144.0809 C10H10N+ 2 144.0808 0.62
145.0645 C10H9O+ 1 145.0648 -1.84
145.1015 C11H13+ 1 145.1012 2.42
146.0602 C9H8NO+ 2 146.06 1.15
146.0964 C10H12N+ 2 146.0964 0.05
147.0806 C10H11O+ 1 147.0804 0.85
148.0753 C9H10NO+ 1 148.0757 -2.81
149.0476 C8H7NO2+ 1 149.0471 3.24
149.0591 C9H9O2+ 1 149.0597 -4.15
150.0913 C9H12NO+ 2 150.0913 0.05
152.0708 C8H10NO2+ 1 152.0706 1.18
152.1068 C9H14NO+ 1 152.107 -1.19
153.0368 C8H9OS+ 1 153.0369 -0.37
155.0854 C12H11+ 1 155.0855 -0.85
158.0722 C11H10O+ 1 158.0726 -2.61
159.068 C10H9NO+ 2 159.0679 0.63
159.0804 C11H11O+ 1 159.0804 -0.16
160.0758 C10H10NO+ 2 160.0757 0.85
161.0597 C10H9O2+ 1 161.0597 0.06
162.0546 C9H8NO2+ 1 162.055 -2.06
162.0913 C10H12NO+ 2 162.0913 -0.51
163.063 C9H9NO2+ 1 163.0628 1.17
163.0753 C10H11O2+ 1 163.0754 -0.54
164.0703 C9H10NO2+ 1 164.0706 -1.6
166.0867 C9H12NO2+ 1 166.0863 2.43
171.0473 C8H11O2S+ 1 171.0474 -0.66
173.0959 C12H13O+ 1 173.0961 -0.92
174.0915 C11H12NO+ 2 174.0913 0.88
175.0754 C11H11O2+ 1 175.0754 0.15
175.0985 C11H13NO+ 1 175.0992 -3.98
176.1066 C11H14NO+ 1 176.107 -2.03
177.0912 C11H13O2+ 1 177.091 1.06
177.1148 C11H15NO+ 2 177.1148 -0.01
178.0862 C10H12NO2+ 1 178.0863 -0.11
180.1019 C10H14NO2+ 1 180.1019 -0.15
181.1093 C10H15NO2+ 1 181.1097 -2.32
194.1172 C11H16NO2+ 1 194.1176 -2.05
201.0913 C13H13O2+ 1 201.091 1.22
202.1226 C13H16NO+ 2 202.1226 -0.38
204.1379 C13H18NO+ 1 204.1383 -2.06
238.1267 C13H20NOS+ 1 238.126 2.76
246.1491 C15H20NO2+ 1 246.1489 0.81
252.1413 C14H22NOS+ 1 252.1417 -1.43
263.1099 C15H19O2S+ 1 263.11 -0.47
280.1365 C15H22NO2S+ 1 280.1366 -0.32
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
53.0386 396371.5 17
55.0179 1509154.4 65
55.0543 1529963.8 66
56.0494 707301.2 30
57.0334 1293371.9 56
58.995 3254843.5 141
62.9899 4964476 215
65.0386 1229997.8 53
67.0542 5667834 246
68.0495 2229349 96
69.0334 1715435.5 74
70.065 2764788.5 120
73.0105 797598 34
77.0055 568960.8 24
79.0542 4672802.5 203
80.0492 835270.4 36
81.0333 1480515.2 64
81.0699 2320627.5 100
82.0651 3839250.8 166
84.0807 600492.3 26
85.0105 736304.2 31
87.0263 11909158 517
91.0542 5279283 229
93.0334 766048.4 33
93.0699 3367616 146
94.0649 990539.3 43
95.0126 825988.1 35
95.0491 2190644 95
95.0854 684655.5 29
96.0446 554050.7 24
96.0807 703791.6 30
97.0107 883859.1 38
99.0261 908878.7 39
101.0419 16401607 712
103.0542 708576.1 30
105.0698 6923767.5 300
107.0491 7833908.5 340
107.0854 1275464.4 55
108.0445 2932073.5 127
108.0806 1248791.9 54
109.0282 803646.8 34
109.0649 2091241.4 90
110.06 9254956 402
111.0266 650787.9 28
111.0438 1819748.4 79
112.0757 13561892 589
113.0417 931202.1 40
115.0542 4780581.5 207
116.0617 399579.5 17
117.0699 4337116.5 188
119.0855 1227790.2 53
120.0803 521548.7 22
121.0648 2709207.8 117
122.0598 926991.7 40
122.0964 5436490 236
123.0259 406162.7 17
123.0442 1453772.4 63
123.0806 525030.8 22
124.076 1765301 76
125.0418 816964.1 35
128.0617 863553.2 37
128.0704 642264.6 27
129.0368 4543309 197
129.0698 2341832.8 101
131.0854 1345867.4 58
132.0444 2223631.5 96
132.0806 1702918.4 74
133.0647 4522780.5 196
134.0597 671884.9 29
134.096 882431.4 38
135.0441 853237.9 37
135.0802 1972658.8 85
136.0393 4697887 204
136.0758 2122472.8 92
137.0597 869911 37
138.0549 669129.8 29
138.0915 595992.5 25
139.057 370584.3 16
142.0774 412776.2 17
143.0853 1025765.4 44
144.0809 447772 19
145.0645 1423407 61
145.1015 565831.5 24
146.0602 2543185.2 110
146.0964 857557.8 37
147.0806 1603755.8 69
148.0753 761433.4 33
149.0476 5301777 230
149.0591 571236 24
150.0913 8586729 373
152.0708 572828 24
152.1068 914299.7 39
153.0368 1318890.1 57
155.0854 418278 18
158.0722 579949.8 25
159.068 1039809.7 45
159.0804 1362065.4 59
160.0758 2346328.2 101
161.0597 8367765 363
162.0546 942834 40
162.0913 1627501.2 70
163.063 383464.3 16
163.0753 2328268.8 101
164.0703 699042.1 30
166.0867 644106.7 27
171.0473 943689.7 41
173.0959 957350.9 41
174.0915 2524987.8 109
175.0754 3502727.2 152
175.0985 1622351.2 70
176.1066 1308765.4 56
177.0912 1172889.2 50
177.1148 1302161.9 56
178.0862 22987288 999
180.1019 4965711.5 215
181.1093 649690.4 28
194.1172 781683.4 33
201.0913 353361.5 15
202.1226 1440145.4 62
204.1379 951818.4 41
238.1267 517520.1 22
246.1491 635696.8 27
252.1413 1302605.5 56
263.1099 1704244.4 74
280.1365 18131404 787
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