ACCESSION: MSBNK-Eawag-EQ418205
RECORD_TITLE: Cycloxydim-TP BH 517-TSO E/Z-isomer; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0bti-5900000000-24081a6ed7c9015d9348
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.32
55.0179 C3H3O+ 1 55.0178 0.96
55.0542 C4H7+ 1 55.0542 -0.15
56.0494 C3H6N+ 1 56.0495 -2.09
57.0334 C3H5O+ 1 57.0335 -0.96
58.995 C2H3S+ 1 58.995 0.35
61.0106 C2H5S+ 1 61.0106 -0.05
62.9899 CH3OS+ 1 62.9899 -0.05
65.0386 C5H5+ 1 65.0386 -0.25
67.0542 C5H7+ 1 67.0542 0.3
68.0131 C3H2NO+ 1 68.0131 -0.48
68.0494 C4H6N+ 1 68.0495 -0.6
69.0335 C4H5O+ 1 69.0335 -0.31
69.0697 C5H9+ 1 69.0699 -2.08
70.0652 C4H8N+ 1 70.0651 0.54
73.0105 C3H5S+ 1 73.0106 -1.76
77.0053 C2H5OS+ 1 77.0056 -3.64
77.0384 C6H5+ 1 77.0386 -1.78
79.0542 C6H7+ 1 79.0542 -0.57
80.0494 C5H6N+ 1 80.0495 -1.32
81.0334 C5H5O+ 1 81.0335 -0.87
81.0698 C6H9+ 1 81.0699 -0.97
82.0651 C5H8N+ 1 82.0651 0.19
83.0491 C5H7O+ 1 83.0491 -0.97
85.0107 C4H5S+ 1 85.0106 0.15
87.0263 C4H7S+ 1 87.0263 0.38
91.0543 C7H7+ 1 91.0542 0.78
93.0333 C6H5O+ 1 93.0335 -1.8
93.0572 C6H7N+ 1 93.0573 -1.2
93.0699 C7H9+ 1 93.0699 0.65
94.065 C6H8N+ 1 94.0651 -1
95.0126 C5H3O2+ 1 95.0128 -1.69
95.0491 C6H7O+ 1 95.0491 -0.09
95.0852 C7H11+ 1 95.0855 -2.99
96.0444 C5H6NO+ 1 96.0444 0.61
96.0808 C6H10N+ 1 96.0808 0.28
97.0106 C5H5S+ 1 97.0106 -0.91
99.0262 C5H7S+ 1 99.0263 -1.34
101.0419 C5H9S+ 1 101.0419 -0.01
103.0543 C8H7+ 1 103.0542 0.3
105.0446 H11NO3S+ NA 105.0454 -8.18
105.0699 C8H9+ 1 105.0699 0.09
106.0651 C7H8N+ 1 106.0651 -0.63
107.0492 C7H7O+ 1 107.0491 0.33
107.0728 C7H9N+ 1 107.073 -1.29
107.0854 C8H11+ 1 107.0855 -1.11
108.0444 C6H6NO+ 1 108.0444 0.04
108.0807 C7H10N+ 1 108.0808 -0.74
109.0283 C6H5O2+ 1 109.0284 -1.2
109.0648 C7H9O+ 1 109.0648 0.48
110.0601 C6H8NO+ 1 110.06 0.4
111.0262 C6H7S+ 1 111.0263 -0.5
111.044 C6H7O2+ 1 111.0441 -0.33
112.0757 C6H10NO+ 1 112.0757 -0.07
113.0417 C6H9S+ 1 113.0419 -1.82
115.0542 C9H7+ 1 115.0542 -0.4
116.0619 C9H8+ 1 116.0621 -1.6
117.0572 C8H7N+ 1 117.0573 -1.2
117.0697 C9H9+ 1 117.0699 -1.09
118.0647 C8H8N+ 1 118.0651 -3.35
119.049 C8H7O+ 1 119.0491 -0.99
119.0854 C9H11+ 1 119.0855 -1
120.0807 C8H10N+ 1 120.0808 -0.8
121.0396 H11NO4S+ NA 121.0403 -5.68
121.0647 C8H9O+ 1 121.0648 -0.52
122.0359 C7H6O2+ 1 122.0362 -2.66
122.0597 C7H8NO+ 1 122.06 -2.96
122.0964 C8H12N+ 1 122.0964 -0.27
123.044 C7H7O2+ 1 123.0441 -0.12
123.0803 C8H11O+ 1 123.0804 -0.75
124.0754 C7H10NO+ 1 124.0757 -2.34
125.0417 C7H9S+ 1 125.0419 -1.59
127.0571 C7H11S+ 1 127.0576 -3.54
128.0621 C10H8+ 1 128.0621 0.74
129.037 C6H9OS+ 1 129.0369 1.43
129.07 C10H9+ 1 129.0699 1.12
131.0494 C9H7O+ 1 131.0491 2.16
131.0853 C10H11+ 1 131.0855 -1.98
132.0443 C8H6NO+ 1 132.0444 -0.35
132.0806 C9H10N+ 1 132.0808 -0.99
133.0648 C9H9O+ 1 133.0648 -0.22
134.06 C8H8NO+ 1 134.06 -0.28
134.0965 C9H12N+ 2 134.0964 0.79
135.0262 C8H7S+ 1 135.0263 -0.91
135.0439 C8H7O2+ 1 135.0441 -1.22
135.0803 C9H11O+ 1 135.0804 -0.72
136.0391 C7H6NO2+ 1 136.0393 -1.5
136.0757 C8H10NO+ 1 136.0757 -0.1
137.0597 C8H9O2+ 1 137.0597 0.3
138.0912 C8H12NO+ 1 138.0913 -1.25
141.0697 C11H9+ 1 141.0699 -0.9
142.0769 C11H10+ NA 142.0777 -5.48
143.0852 C11H11+ 1 143.0855 -2.42
144.0566 C10H8O+ 1 144.057 -2.63
144.081 C10H10N+ 2 144.0808 1.78
145.0644 C10H9O+ 1 145.0648 -2.78
146.06 C9H8NO+ 1 146.06 -0.31
146.0961 C10H12N+ 1 146.0964 -2.25
147.0438 C9H7O2+ 1 147.0441 -2
147.0801 C10H11O+ 1 147.0804 -2.26
148.0756 C9H10NO+ 1 148.0757 -0.33
149.0474 C8H7NO2+ 1 149.0471 1.5
149.0591 C9H9O2+ 1 149.0597 -3.74
150.0913 C9H12NO+ 2 150.0913 -0.05
152.1066 C9H14NO+ 1 152.107 -2.89
153.0363 C8H9OS+ 1 153.0369 -3.56
155.0855 C12H11+ 1 155.0855 -0.16
157.0652 C11H9O+ 1 157.0648 2.49
158.0964 C11H12N+ 2 158.0964 -0.33
159.0679 C10H9NO+ 2 159.0679 0.15
159.0806 C11H11O+ 1 159.0804 0.99
160.0521 C10H8O2+ 1 160.0519 1.55
161.0596 C10H9O2+ 1 161.0597 -0.8
162.0909 C10H12NO+ 1 162.0913 -2.87
163.0749 C10H11O2+ 1 163.0754 -2.59
164.0701 C9H10NO2+ 1 164.0706 -3.18
173.0963 C12H13O+ 1 173.0961 1.02
174.0911 C11H12NO+ 1 174.0913 -1.49
175.0757 C11H11O2+ 1 175.0754 2.15
176.1071 C11H14NO+ 2 176.107 0.49
178.0864 C10H12NO2+ 1 178.0863 0.66
180.1023 C10H14NO2+ 1 180.1019 1.96
190.0862 C11H12NO2+ 1 190.0863 -0.07
202.1222 C13H16NO+ 1 202.1226 -2.34
204.1024 C12H14NO2+ 1 204.1019 2.62
252.1416 C14H22NOS+ 1 252.1417 -0.1
280.1362 C15H22NO2S+ 1 280.1366 -1.52
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
53.0385 1260892.6 113
55.0179 2027800.9 183
55.0542 1727808.2 156
56.0494 1229261.9 111
57.0334 1312199.1 118
58.995 4133984 373
61.0106 757336.8 68
62.9899 3661909 331
65.0386 3094694.8 279
67.0176 324962 29
67.0542 7696358.5 695
68.0131 421523.6 38
68.0494 2774578.5 250
69.0335 2485741.8 224
69.0697 573509.1 51
70.0652 2705184 244
73.0105 1159166 104
77.0053 398164.9 35
77.0384 1102539.1 99
79.0542 6107320.5 552
80.0494 1434605.6 129
81.0334 2434239.2 220
81.0698 1741954.8 157
82.0651 4090915.5 369
83.0491 645861.6 58
85.0107 574854.7 51
87.0263 11049451 999
91.0543 8089842 731
93.0333 990516.7 89
93.0572 851230.1 76
93.0699 3128921 282
94.065 1867297 168
95.0126 840060.8 75
95.0491 3902754.5 352
95.0852 695413.1 62
96.0444 567923.6 51
96.0808 644893.6 58
97.0106 1049442.4 94
99.0262 961967.9 86
101.0419 9095800 822
103.0543 2535718.5 229
105.0446 890224.1 80
105.0699 9553162 863
106.0651 881236.8 79
107.0492 9562905 864
107.0728 616778.9 55
107.0854 905998.4 81
108.0444 1774473.1 160
108.0807 827678.4 74
109.0283 421241.8 38
109.0648 2025177.8 183
110.0601 6038111 545
111.0262 625442.9 56
111.044 1789464.4 161
112.0757 8741829 790
113.0417 832191.4 75
115.0542 5440277 491
116.0619 1134753.2 102
117.0572 604154.8 54
117.0697 3197313 289
118.0647 402671.8 36
119.049 791570.3 71
119.0854 783970.4 70
120.0807 915820.8 82
121.0396 338273.2 30
121.0647 2145120.8 193
122.0359 680091.3 61
122.0597 995346.9 89
122.0964 3288938.2 297
123.044 2587332.2 233
123.0803 396484.2 35
124.0754 1256482 113
125.0417 325683.4 29
127.0571 765466.4 69
128.0621 1658404.2 149
129.037 2163235 195
129.07 1984078.2 179
131.0494 766386.3 69
131.0853 1401606.8 126
132.0443 1615218.1 146
132.0806 1103900.6 99
133.0648 4087272.2 369
134.06 720540.7 65
134.0965 675265.5 61
135.0262 319126.6 28
135.0439 755913.4 68
135.0803 1433421.5 129
136.0391 2376254.5 214
136.0757 1263422.8 114
137.0597 637134.9 57
138.0912 840723.2 76
141.0697 818544.2 74
142.0769 650196.1 58
143.0852 667141.3 60
144.0566 509788.4 46
144.081 734079.1 66
145.0644 1667095.4 150
146.06 2351258.2 212
146.0961 885924.6 80
147.0438 342743.8 30
147.0801 984415.9 89
148.0756 341446.8 30
149.0474 6568927.5 593
149.0591 806684.8 72
150.0913 3814189 344
152.1066 347875.1 31
153.0363 653647.1 59
155.0855 660214.6 59
157.0652 809035.5 73
158.0964 512363.1 46
159.0679 1236660.4 111
159.0806 1016300.1 91
160.0521 1443865.5 130
161.0596 4674366 422
162.0909 1164362.2 105
163.0749 1247053.2 112
164.0701 461313.9 41
173.0963 737209.1 66
174.0911 1043587.4 94
175.0757 2707494.8 244
176.1071 541881.1 48
178.0864 5273147.5 476
180.1023 1271977.4 115
190.0862 591138 53
202.1222 342114 30
204.1024 1435539.4 129
252.1416 327403.4 29
280.1362 2105303.5 190
//
