ACCESSION: MSBNK-Eawag-EQ418209
RECORD_TITLE: Cycloxydim-TP BH 517-TSO E/Z-isomer; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0gba-9100000000-9f3609f4bd53715bcbb1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.76
51.023 C4H3+ 1 51.0229 0.75
53.0022 C3HO+ 1 53.0022 0.34
53.0386 C4H5+ 1 53.0386 0.47
54.0338 C3H4N+ 1 54.0338 -0.08
55.0179 C3H3O+ 1 55.0178 1.59
55.0541 C4H7+ 1 55.0542 -1.47
56.0495 C3H6N+ 1 56.0495 0.23
57.9871 C2H2S+ 1 57.9872 -1.77
58.995 C2H3S+ 1 58.995 -0.23
62.0152 C5H2+ 1 62.0151 2.18
62.99 CH3OS+ 1 62.9899 2.13
63.0229 C5H3+ 1 63.0229 0.23
65.0386 C5H5+ 1 65.0386 0.34
66.0464 C5H6+ 1 66.0464 0.09
67.0417 C4H5N+ 1 67.0417 0.34
67.0543 C5H7+ 1 67.0542 0.87
68.0131 C3H2NO+ 1 68.0131 0.31
68.0495 C4H6N+ 1 68.0495 0.64
68.997 C3HO2+ 1 68.9971 -0.86
75.0228 C6H3+ 1 75.0229 -1.7
77.0386 C6H5+ 1 77.0386 -0.2
78.0464 C6H6+ 1 78.0464 0.22
79.0542 C6H7+ 1 79.0542 -0.86
80.0494 C5H6N+ 1 80.0495 -0.75
81.0334 C5H5O+ 1 81.0335 -0.87
82.0648 C5H8N+ 1 82.0651 -3.62
85.0109 C4H5S+ 1 85.0106 2.75
87.0266 C4H7S+ 1 87.0263 3.53
89.0386 C7H5+ 1 89.0386 0.58
90.0465 C7H6+ 1 90.0464 1.1
91.0543 C7H7+ 1 91.0542 0.36
93.0572 C6H7N+ 1 93.0573 -0.96
94.0414 C6H6O+ 1 94.0413 0.6
94.065 C6H8N+ 1 94.0651 -1.08
95.0492 C6H7O+ 1 95.0491 0.23
102.0463 C8H6+ 1 102.0464 -1.17
103.0544 C8H7+ 1 103.0542 1.48
104.0493 C7H6N+ 1 104.0495 -1.54
105.0447 H11NO3S+ NA 105.0454 -6.65
106.065 C7H8N+ 1 106.0651 -1.64
115.0543 C9H7+ 1 115.0542 0.4
117.0573 C8H7N+ 1 117.0573 -0.42
128.0621 C10H8+ 1 128.0621 0.38
130.0654 C9H8N+ 2 130.0651 2.1
131.0487 C9H7O+ 1 131.0491 -3.2
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
50.0151 2377456.5 185
51.023 11148323 867
53.0022 2933923.2 228
53.0386 6319598.5 491
54.0338 1979966.9 154
55.0179 1328845.6 103
55.0541 420321.2 32
56.0495 427088.2 33
57.9871 559186.5 43
58.995 3611983 281
62.0152 323736.8 25
62.99 1509478.5 117
63.0229 3216551 250
65.0386 12835691 999
66.0464 2932538.2 228
67.0417 1605643.8 124
67.0543 1250884.4 97
68.0131 988151.2 76
68.0495 481552.8 37
68.997 809891.2 63
75.0228 755958.8 58
77.0386 4973782.5 387
78.0464 2653648 206
79.0542 2904542 226
80.0494 2435705.5 189
81.0334 751536.5 58
82.0648 290215.7 22
85.0109 319727.8 24
87.0266 455847.4 35
89.0386 3591025.5 279
90.0465 372667.4 29
91.0543 6642375.5 516
93.0572 907323.4 70
94.0414 683420.2 53
94.065 595045.7 46
95.0492 10811405 841
102.0463 1079457.4 84
103.0544 2150701.5 167
104.0493 444247.9 34
105.0447 4935855 384
106.065 768231.2 59
115.0543 5637498.5 438
117.0573 724869.8 56
128.0621 2175014.8 169
130.0654 590575.1 45
131.0487 503704.8 39
//
