ACCESSION: MSBNK-Eawag-EQ418206
RECORD_TITLE: Cycloxydim-TP BH 517-TSO E/Z-isomer; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-066v-8900000000-8a355d3485bbc70881e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.44
53.0021 C3HO+ 1 53.0022 -1.75
53.0386 C4H5+ 1 53.0386 -0.24
54.0338 C3H4N+ 1 54.0338 -1.14
55.0179 C3H3O+ 1 55.0178 0.27
55.0542 C4H7+ 1 55.0542 0.19
56.0495 C3H6N+ 1 56.0495 -0.39
57.0334 C3H5O+ 1 57.0335 -0.96
58.995 C2H3S+ 1 58.995 0.54
61.0106 C2H5S+ 1 61.0106 -0.49
62.9899 CH3OS+ 1 62.9899 0.01
65.0386 C5H5+ 1 65.0386 -0.25
66.0463 C5H6+ 1 66.0464 -1.64
67.0177 C4H3O+ 1 67.0178 -2.09
67.0417 C4H5N+ 1 67.0417 0
67.0542 C5H7+ 1 67.0542 -0.38
68.0131 C3H2NO+ 1 68.0131 0.53
68.0495 C4H6N+ 1 68.0495 0.08
68.9972 C3HO2+ 1 68.9971 0.91
69.0335 C4H5O+ 1 69.0335 0.36
69.0699 C5H9+ 1 69.0699 0.02
70.0651 C4H8N+ 1 70.0651 -0.34
73.0108 C3H5S+ 1 73.0106 1.59
77.0054 C2H5OS+ 1 77.0056 -2.46
79.0542 C6H7+ 1 79.0542 -0.09
80.0495 C5H6N+ 1 80.0495 -0.17
81.0335 C5H5O+ 1 81.0335 0.45
81.0573 C5H7N+ 1 81.0573 -0.47
81.0699 C6H9+ 1 81.0699 -0.22
82.0652 C5H8N+ 1 82.0651 0.47
85.0108 C4H5S+ 1 85.0106 1.23
87.0263 C4H7S+ 1 87.0263 0.11
91.0543 C7H7+ 1 91.0542 0.28
93.0336 C6H5O+ 1 93.0335 0.91
93.0575 C6H7N+ 1 93.0573 1.75
93.07 C7H9+ 1 93.0699 1.72
94.0412 C6H6O+ 1 94.0413 -1.26
94.0651 C6H8N+ 1 94.0651 -0.19
95.0127 C5H3O2+ 1 95.0128 -1.05
95.0491 C6H7O+ 1 95.0491 -0.17
95.086 C7H11+ 1 95.0855 4.71
96.0443 C5H6NO+ 1 96.0444 -1.38
96.0809 C6H10N+ 1 96.0808 0.83
97.0107 C5H5S+ 1 97.0106 0.27
99.0262 C5H7S+ 1 99.0263 -1.11
101.0419 C5H9S+ 1 101.0419 -0.09
103.0543 C8H7+ 1 103.0542 0.3
104.0491 C7H6N+ 1 104.0495 -3.74
104.0623 C8H8+ 1 104.0621 2.68
105.0336 C7H5O+ 1 105.0335 1.26
105.0448 H11NO3S+ NA 105.0454 -5.71
105.07 C8H9+ 1 105.0699 0.96
106.0651 C7H8N+ 1 106.0651 -0.27
107.0491 C7H7O+ 1 107.0491 -0.31
108.0444 C6H6NO+ 1 108.0444 0.32
108.0805 C7H10N+ 1 108.0808 -2.51
109.0649 C7H9O+ 1 109.0648 0.69
110.0601 C6H8NO+ 1 110.06 0.4
111.0439 C6H7O2+ 1 111.0441 -1.64
112.0757 C6H10NO+ 1 112.0757 -0.27
115.0542 C9H7+ 1 115.0542 -0.46
116.062 C9H8+ 1 116.0621 -0.42
117.0574 C8H7N+ 2 117.0573 1.01
117.07 C9H9+ 1 117.0699 0.99
118.0653 C8H8N+ 2 118.0651 1.56
119.0855 C9H11+ 1 119.0855 -0.61
120.0806 C8H10N+ 1 120.0808 -1.37
121.0519 C7H7NO+ 1 121.0522 -2.89
121.0648 C8H9O+ 1 121.0648 -0.02
122.0364 C7H6O2+ 1 122.0362 1.4
122.0604 CH14O4S+ 2 122.0607 -2.74
122.0964 C8H12N+ 1 122.0964 -0.09
123.0441 C7H7O2+ 1 123.0441 0.19
124.0757 C7H10NO+ 1 124.0757 0
127.0573 C7H11S+ 1 127.0576 -2.22
128.062 C10H8+ 1 128.0621 -0.57
129.0371 C6H9OS+ 1 129.0369 1.78
129.0699 C10H9+ 1 129.0699 0.41
130.0649 C9H8N+ 1 130.0651 -2.01
131.0493 C9H7O+ 1 131.0491 1.46
131.073 C9H9N+ 1 131.073 0.14
131.0852 C10H11+ 1 131.0855 -2.56
132.0442 C8H6NO+ 1 132.0444 -1.16
132.0568 C9H8O+ 1 132.057 -1.53
132.0806 C9H10N+ 1 132.0808 -1.22
133.0647 C9H9O+ 1 133.0648 -0.68
134.0601 C8H8NO+ 2 134.06 0.4
135.0258 C8H7S+ 1 135.0263 -3.51
135.0437 C8H7O2+ 1 135.0441 -2.58
135.0803 C9H11O+ 1 135.0804 -0.95
136.0392 C7H6NO2+ 1 136.0393 -0.94
136.0756 C8H10NO+ 1 136.0757 -0.44
141.07 C11H9+ 1 141.0699 0.72
143.0727 C10H9N+ 1 143.073 -1.97
144.0571 C10H8O+ 1 144.057 0.97
144.0806 C10H10N+ 1 144.0808 -1.29
145.0649 C10H9O+ 1 145.0648 0.79
146.0603 C9H8NO+ 2 146.06 1.99
147.0443 C9H7O2+ 1 147.0441 1.95
147.0804 C10H11O+ 1 147.0804 -0.19
149.0472 C8H7NO2+ 1 149.0471 0.78
149.0589 C9H9O2+ NA 149.0597 -5.17
150.0917 C3H18O4S+ 2 150.092 -2.01
153.0704 C12H9+ 1 153.0699 3.55
155.0611 C4H13NO3S+ 1 155.0611 0.54
157.0646 C11H9O+ 1 157.0648 -1.2
158.073 C11H10O+ 1 158.0726 2.32
159.0675 C10H9NO+ 1 159.0679 -2.06
160.0518 C10H8O2+ 1 160.0519 -0.64
160.0752 C10H10NO+ 1 160.0757 -3.25
161.0597 C10H9O2+ 1 161.0597 -0.23
162.0548 C9H8NO2+ 1 162.055 -0.93
162.0912 C10H12NO+ 2 162.0913 -0.7
163.0754 C10H11O2+ 1 163.0754 0.31
164.0704 C9H10NO2+ 1 164.0706 -0.95
173.0595 C11H9O2+ 1 173.0597 -1.4
175.0626 C10H9NO2+ 1 175.0628 -0.88
175.076 C11H11O2+ 1 175.0754 3.81
178.0864 C10H12NO2+ 1 178.0863 0.74
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
51.0229 420245.4 30
53.0021 634099.9 45
53.0386 2882448.2 209
54.0338 295679.8 21
55.0179 2544157.5 184
55.0542 2614703.8 189
56.0495 1160635.4 84
57.0334 632210.1 45
58.995 5227483.5 379
61.0106 955537.2 69
62.9899 4420714 320
65.0386 5801180 420
66.0463 501987.7 36
67.0177 756382.6 54
67.0417 849264.4 61
67.0542 8609715 624
68.0131 778966.5 56
68.0495 2728381 197
68.9972 583502.6 42
69.0335 3014605.8 218
69.0699 489986.5 35
70.0651 2601548.5 188
73.0108 821262.2 59
77.0054 409566.9 29
79.0542 9204175 667
80.0495 2040335.1 148
81.0335 2717877 197
81.0573 556695.4 40
81.0699 2454390 178
82.0652 3577393.8 259
85.0108 1395547.9 101
87.0263 9332461 676
91.0543 13771939 999
93.0336 751679.2 54
93.0575 2171586.8 157
93.07 2650791.2 192
94.0412 724226.7 52
94.0651 2336036.8 169
95.0127 749777.8 54
95.0491 5742273 416
95.086 566505.6 41
96.0443 647037.9 46
96.0809 491124.5 35
97.0107 1291027.1 93
99.0262 509674.2 36
101.0419 4884300 354
103.0543 3610301.2 261
104.0491 813707.8 59
104.0623 560491.5 40
105.0336 544479.8 39
105.0448 2045289.6 148
105.07 10357109 751
106.0651 853564.4 61
107.0491 9714278 704
107.0852 385660.5 27
108.0444 1419507.2 102
108.0805 1111201.6 80
109.0649 1328227 96
110.0601 4373358 317
111.0439 1574842.5 114
112.0757 5288219 383
115.0542 6676351.5 484
116.062 1026406.4 74
117.0574 1311107.5 95
117.07 2411229 174
118.0653 842286.3 61
119.0855 766387.1 55
120.0806 1230067 89
121.0519 434227.2 31
121.0648 1685340 122
122.0364 1401042.4 101
122.0604 657333.9 47
122.0964 2632627 190
123.0441 2494292.5 180
124.0757 847656.1 61
127.0573 371252.5 26
128.062 2335050.2 169
129.0371 1787430.6 129
129.0699 2025182.8 146
130.0649 845961.4 61
131.0493 1297402.1 94
131.073 635024.8 46
131.0852 660417.2 47
132.0442 831891.8 60
132.0568 330791 23
132.0806 1329832.4 96
133.0647 2847451.2 206
134.0601 815392 59
135.0258 388548 28
135.0437 452637 32
135.0803 637253 46
136.0392 1056179.8 76
136.0756 975382.8 70
141.07 939887.5 68
143.0727 319513.2 23
144.0571 740151.7 53
144.0806 763477.5 55
145.0649 1646017.6 119
146.0603 2330462.8 169
147.0443 749331.1 54
147.0804 637780.6 46
149.0472 5423424.5 393
149.0589 669957.8 48
150.0917 1593453.2 115
153.0704 435596.7 31
155.0611 613389 44
157.0646 527108.8 38
158.073 358410.8 25
159.0675 968804.4 70
160.0518 2630717.5 190
160.0752 1384677.6 100
161.0597 2493982 180
162.0548 1085377.6 78
162.0912 618087.5 44
163.0754 945701.5 68
164.0704 433411.6 31
173.0595 432753.5 31
175.0626 460992.9 33
175.076 1641672.9 119
178.0864 1489462 108
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