ACCESSION: MSBNK-Eawag-EQ418207
RECORD_TITLE: Cycloxydim-TP BH 517-TSO E/Z-isomer; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-014l-9400000000-c3563f17ea9333ad4847
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.98
51.0228 C4H3+ 1 51.0229 -1.56
53.0022 C3HO+ 1 53.0022 -0.67
53.0386 C4H5+ 1 53.0386 0.33
54.0337 C3H4N+ 1 54.0338 -1.85
55.0178 C3H3O+ 1 55.0178 -0.35
55.0542 C4H7+ 1 55.0542 0.26
56.0495 C3H6N+ 1 56.0495 -0.18
58.995 C2H3S+ 1 58.995 0.09
61.0105 C2H5S+ 1 61.0106 -2.05
62.99 CH3OS+ 1 62.9899 0.61
63.0231 C5H3+ 1 63.0229 2.41
65.0386 C5H5+ 1 65.0386 0.1
66.0464 C5H6+ 1 66.0464 -0.37
67.0178 C4H3O+ 1 67.0178 -1.29
67.0416 C4H5N+ 1 67.0417 -0.23
67.0542 C5H7+ 1 67.0542 -0.5
68.013 C3H2NO+ 1 68.0131 -0.93
68.0494 C4H6N+ 1 68.0495 -0.71
68.997 C3HO2+ 1 68.9971 -1.85
69.0335 C4H5O+ 1 69.0335 -0.2
70.0651 C4H8N+ 1 70.0651 -0.01
73.0107 C3H5S+ 1 73.0106 0.75
77.0385 C6H5+ 1 77.0386 -0.89
78.0463 C6H6+ 1 78.0464 -1.25
79.0542 C6H7+ 1 79.0542 0.01
80.0495 C5H6N+ 1 80.0495 -0.08
81.0334 C5H5O+ 1 81.0335 -0.96
81.057 C5H7N+ 1 81.0573 -3.39
81.0697 C6H9+ 1 81.0699 -1.91
82.0653 C5H8N+ 1 82.0651 1.59
85.0105 C4H5S+ 1 85.0106 -1.92
87.0263 C4H7S+ 1 87.0263 -0.15
89.0384 C7H5+ 1 89.0386 -2.25
91.0543 C7H7+ 1 91.0542 0.61
92.0494 C6H6N+ 1 92.0495 -0.66
93.0335 C6H5O+ 1 93.0335 -0.08
93.0574 C6H7N+ 1 93.0573 0.85
93.0698 C7H9+ 1 93.0699 -0.33
94.0412 C6H6O+ 1 94.0413 -0.86
94.0652 C6H8N+ 1 94.0651 0.3
95.0492 C6H7O+ 1 95.0491 0.47
96.0443 C5H6NO+ 1 96.0444 -1.22
97.0105 C5H5S+ 1 97.0106 -1.14
101.042 C5H9S+ 1 101.0419 0.14
103.0543 C8H7+ 1 103.0542 0.59
104.0621 C8H8+ 1 104.0621 0.63
105.0448 H11NO3S+ NA 105.0454 -5.56
105.07 C8H9+ 1 105.0699 0.89
106.0651 C7H8N+ 1 106.0651 -0.42
107.0491 C7H7O+ 1 107.0491 -0.03
107.0726 C7H9N+ 1 107.073 -3.15
108.0805 C7H10N+ 1 108.0808 -2.58
110.0598 C6H8NO+ 1 110.06 -2.09
111.0438 C6H7O2+ 1 111.0441 -2.19
112.0756 C6H10NO+ 1 112.0757 -0.75
115.0542 C9H7+ 1 115.0542 0
116.062 C9H8+ 1 116.0621 -0.03
117.0573 C8H7N+ 1 117.0573 -0.42
117.0696 C9H9+ 1 117.0699 -2.14
118.0651 C8H8N+ 1 118.0651 -0.57
120.0807 C8H10N+ 1 120.0808 -0.55
121.0649 C8H9O+ 1 121.0648 0.68
122.0363 C7H6O2+ 1 122.0362 0.9
122.0965 C8H12N+ 2 122.0964 0.98
123.044 C7H7O2+ 1 123.0441 -0.06
128.0621 C10H8+ 1 128.0621 0.74
129.07 C10H9+ 1 129.0699 0.65
130.0654 C9H8N+ 2 130.0651 1.87
131.0492 C9H7O+ 1 131.0491 0.76
132.0573 C9H8O+ 1 132.057 2.17
132.0805 C9H10N+ 1 132.0808 -1.8
133.0647 C9H9O+ 1 133.0648 -0.45
134.0603 C8H8NO+ 2 134.06 1.65
141.0701 C11H9+ 1 141.0699 1.48
144.0806 C10H10N+ 1 144.0808 -1.18
145.0649 C10H9O+ 1 145.0648 0.9
146.0601 C9H8NO+ 2 146.06 0.74
147.0445 C9H7O2+ 1 147.0441 2.98
149.0477 C8H7NO2+ 1 149.0471 3.75
153.0696 C12H9+ 1 153.0699 -1.93
155.06 C4H13NO3S+ NA 155.0611 -7.04
157.0644 C11H9O+ 1 157.0648 -2.75
160.0523 C10H8O2+ 1 160.0519 2.31
160.0749 C10H10NO+ 1 160.0757 -4.68
161.0591 C10H9O2+ 1 161.0597 -3.92
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
50.015 731080.8 49
51.0228 1811575 123
53.0022 861082.9 58
53.0386 5947486.5 404
54.0337 569349.4 38
55.0178 2575100.5 175
55.0542 2212404.8 150
56.0495 1005662.9 68
58.995 4213411.5 286
61.0105 556760.1 37
62.99 3433286 233
63.0231 627442.2 42
65.0386 9511764 646
66.0464 1909974 129
67.0178 854593.9 58
67.0416 1651637.6 112
67.0542 6765534 460
68.013 1227486.5 83
68.0494 1977740.8 134
68.997 598622.2 40
69.0335 1294294.6 88
70.0651 1524665.9 103
73.0107 709189.3 48
77.0385 3322239.8 225
78.0463 994336.4 67
79.0542 10875408 739
80.0495 2758509.2 187
81.0334 2316465.8 157
81.057 290411.2 19
81.0697 1083364.2 73
82.0653 1980637.2 134
85.0105 961138.9 65
87.0263 5122304 348
89.0384 686605.4 46
91.0543 14688373 999
92.0494 808166.1 54
93.0335 1143616.1 77
93.0574 3054134.2 207
93.0698 1146229.5 77
94.0412 1715995 116
94.0652 1861177.6 126
95.0492 11294354 768
96.0443 840463.2 57
97.0105 1472172.1 100
101.042 1178514.1 80
103.0543 4552422.5 309
104.0621 748280.9 50
105.0448 4757115.5 323
105.07 4272138.5 290
106.0651 1415630.8 96
107.0491 6036865 410
107.0726 746829.2 50
108.0805 476546.8 32
110.0598 1072376.6 72
111.0438 372554.4 25
112.0756 1058472.6 71
115.0542 8765937 596
116.062 883449.6 60
117.0573 1393162.5 94
117.0696 1315514.6 89
118.0651 875606.1 59
120.0807 876578.5 59
121.0649 511404.8 34
122.0363 1877410.9 127
122.0965 472147.6 32
123.044 532155.6 36
128.0621 3370562.2 229
129.07 1385725.2 94
130.0654 794721.7 54
131.0492 1862290.6 126
132.0573 504713.9 34
132.0805 593972.3 40
133.0647 939892.1 63
134.0603 425346.4 28
141.0701 332906.8 22
144.0806 695859.8 47
145.0649 1083853.2 73
146.0601 801394.4 54
147.0445 522819.8 35
149.0477 1491391.9 101
153.0696 649134.8 44
155.06 417943.4 28
157.0644 307791.5 20
160.0523 1955831.6 133
160.0749 297148.2 20
161.0591 468387.7 31
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