ACCESSION: MSBNK-Eawag-EQ418208
RECORD_TITLE: Cycloxydim-TP BH 517-TSO E/Z-isomer; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0gdm-9200000000-aaf8b46abd54ecd92c42
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.69
51.023 C4H3+ 1 51.0229 0.75
53.0023 C3HO+ 1 53.0022 1.71
53.0386 C4H5+ 1 53.0386 0.62
54.0337 C3H4N+ 1 54.0338 -1.43
55.0179 C3H3O+ 1 55.0178 0.55
55.0542 C4H7+ 1 55.0542 0.4
56.0495 C3H6N+ 1 56.0495 1.11
57.9872 C2H2S+ 1 57.9872 -0.06
58.995 C2H3S+ 1 58.995 0.15
61.0107 C2H5S+ 1 61.0106 0.88
62.99 CH3OS+ 1 62.9899 0.86
63.0229 C5H3+ 1 63.0229 -1.1
65.0386 C5H5+ 1 65.0386 0.34
66.0464 C5H6+ 1 66.0464 -0.03
67.018 C4H3O+ 1 67.0178 1.67
67.0417 C4H5N+ 1 67.0417 1.14
67.0543 C5H7+ 1 67.0542 0.42
68.0131 C3H2NO+ 1 68.0131 -0.26
68.0494 C4H6N+ 1 68.0495 -0.48
68.9972 C3HO2+ 1 68.9971 1.24
69.0335 C4H5O+ 1 69.0335 0.8
77.0386 C6H5+ 1 77.0386 -0.1
78.0463 C6H6+ 1 78.0464 -0.86
79.0542 C6H7+ 1 79.0542 -0.18
80.0495 C5H6N+ 1 80.0495 -0.08
81.0335 C5H5O+ 1 81.0335 0.64
81.0576 C5H7N+ 1 81.0573 3.11
82.0653 C5H8N+ 1 82.0651 1.68
85.0106 C4H5S+ 1 85.0106 -0.21
87.0264 C4H7S+ 1 87.0263 1.08
89.0385 C7H5+ 1 89.0386 -0.88
91.0543 C7H7+ 1 91.0542 0.61
92.0496 C6H6N+ 1 92.0495 1.32
93.0573 C6H7N+ 1 93.0573 0.52
94.0416 C6H6O+ 1 94.0413 2.71
94.0651 C6H8N+ 1 94.0651 -0.27
95.0492 C6H7O+ 1 95.0491 0.23
96.0445 C5H6NO+ 1 96.0444 0.69
97.0106 C5H5S+ 1 97.0106 -0.83
102.0465 C8H6+ 1 102.0464 1.45
103.0543 C8H7+ 1 103.0542 0.74
105.0338 C7H5O+ 1 105.0335 3.08
105.0448 H11NO3S+ NA 105.0454 -6
105.0696 C8H9+ 1 105.0699 -2.16
106.0652 C7H8N+ 1 106.0651 1.02
107.049 C7H7O+ 1 107.0491 -1.31
115.0543 C9H7+ 1 115.0542 0.4
116.0624 C9H8+ 1 116.0621 3.39
117.0574 C8H7N+ 2 117.0573 1.15
117.0699 C9H9+ 1 117.0699 0.47
118.065 C8H8N+ 1 118.0651 -0.7
122.0361 C7H6O2+ 1 122.0362 -0.85
128.0621 C10H8+ 1 128.0621 0.02
129.07 C10H9+ 1 129.0699 1
130.0653 C9H8N+ 2 130.0651 1.51
131.049 C9H7O+ 1 131.0491 -0.75
141.0697 C11H9+ 1 141.0699 -1.55
146.0599 C9H8NO+ 1 146.06 -0.62
155.0606 C4H13NO3S+ 1 155.0611 -3.2
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
50.0151 1528743.9 120
51.023 5480901 431
53.0023 1747827.9 137
53.0386 6978713 549
54.0337 1224612.6 96
55.0179 1285763.6 101
55.0542 1249591.5 98
56.0495 879131.8 69
57.9872 538891.2 42
58.995 4164881.8 327
61.0107 446832.8 35
62.99 2247367.8 176
63.0229 1420677.2 111
65.0386 12546434 987
66.0464 2830493.5 222
67.018 947491.2 74
67.0417 2038091.1 160
67.0543 3811222.2 300
68.0131 977007.7 76
68.0494 1742183.8 137
68.9972 764971.1 60
69.0335 680957.1 53
77.0386 4602659 362
78.0463 2260112.8 177
79.0542 6660984.5 524
80.0495 2444092.5 192
81.0335 1736175.6 136
81.0576 502839.1 39
82.0653 958651.5 75
85.0106 1114771.1 87
87.0264 1975419.2 155
89.0385 2215549.2 174
91.0543 11394114 897
92.0496 912351.2 71
93.0573 1999756.4 157
94.0416 1582130.5 124
94.0651 1129671.5 88
95.0492 12688859 999
96.0445 592991.4 46
97.0106 990869.6 78
102.0465 555066.4 43
103.0543 4745598.5 373
105.0338 480488.6 37
105.0448 6406193 504
105.0696 1301701.9 102
106.0652 1508912.5 118
107.049 1818374.5 143
115.0543 7430189.5 584
116.0624 503421.7 39
117.0574 982668.8 77
117.0699 434100.4 34
118.065 569480.9 44
122.0361 604104.5 47
128.0621 2829008.2 222
129.07 462142.4 36
130.0653 1323998.2 104
131.049 1353882 106
141.0697 642517.2 50
146.0599 424756.1 33
155.0606 861209.9 67
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