ACCESSION: MSBNK-Eawag-EQ418255
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 NEGATIVE
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 7.752 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 340.1587
MS$FOCUSED_ION: PRECURSOR_M/Z 340.1588
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$SPLASH: splash10-00lr-4930000000-ebb8641ef4cec411db3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.9961 C2H3S- 1 58.9961 -0.45
59.0137 C2H3O2- 1 59.0139 -2.54
64.0191 C4H2N- 1 64.0193 -3.37
65.9986 C3NO- 1 65.9985 0.51
67.019 C4H3O- 1 67.0189 0.75
68.0143 C3H2NO- 1 68.0142 1.29
82.0299 C4H4NO- 1 82.0298 0.66
95.0505 C6H7O- 1 95.0502 2.49
99.0274 C5H7S- 1 99.0274 0.52
108.0216 C6H4O2- 1 108.0217 -1.07
109.0168 C5H3NO2- 1 109.0169 -0.74
109.0295 C6H5O2- 1 109.0295 -0.2
110.0611 C6H8NO- 1 110.0611 -0.17
118.0299 C7H4NO- 1 118.0298 0.63
120.0091 C6H2NO2- 1 120.0091 0.18
121.017 C6H3NO2- 1 121.0169 0.9
125.0429 C7H9S- 1 125.043 -1.35
131.0375 C8H5NO- 1 131.0377 -1.11
133.0172 C7H3NO2- 1 133.0169 2.15
133.066 C9H9O- 1 133.0659 1.15
134.0248 C7H4NO2- 1 134.0248 0.24
135.0324 C7H5NO2- 1 135.0326 -0.96
136.0404 C7H6NO2- 1 136.0404 0.32
139.0587 C8H11S- 1 139.0587 0.3
146.0613 C9H8NO- 2 146.0611 1.16
147.0325 C8H5NO2- 1 147.0326 -0.41
151.0226 C8H7OS- 1 151.0223 1.89
158.0612 C10H8NO- 2 158.0611 0.69
160.0404 C9H6NO2- 1 160.0404 0.26
160.0767 C10H10NO- 2 160.0768 -0.65
162.056 C9H8NO2- 1 162.0561 -0.02
165.9968 C7H4NO2S- 1 165.9968 -0.39
167.0228 C7H5NO4- 1 167.0224 2.15
172.0771 C11H10NO- 2 172.0768 1.69
174.0558 C10H8NO2- 1 174.0561 -1.28
175.0638 C10H9NO2- 1 175.0639 -0.36
176.0713 C10H10NO2- 1 176.0717 -2.4
186.0561 C11H8NO2- 1 186.0561 0.36
188.0714 C11H10NO2- 1 188.0717 -1.38
190.0874 C11H12NO2- 1 190.0874 0.21
200.0717 C12H10NO2- 1 200.0717 -0.08
201.0801 C12H11NO2- 1 201.0795 2.97
202.0874 C12H12NO2- 1 202.0874 0.26
204.1028 C12H14NO2- 1 204.103 -1.14
220.0984 C12H14NO3- 1 220.0979 2.34
234.0593 C12H12NO2S- 1 234.0594 -0.48
252.0701 C12H14NO3S- 1 252.07 0.6
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
58.9961 489912.1 47
59.0137 214004.3 20
64.0191 90197.9 8
65.9986 7082956 693
67.019 118623.1 11
68.0143 122570.5 12
82.0299 570443.8 55
95.0505 111029.5 10
99.0274 2445967 239
108.0216 228685 22
109.0168 253516 24
109.0295 369331.7 36
110.0611 324175.3 31
118.0299 155507.5 15
120.0091 1954329 191
120.0452 77570.9 7
121.017 280243.2 27
125.0429 174769.5 17
131.0375 242621 23
133.0172 359439.3 35
133.066 93078.5 9
134.0248 10203261 999
135.0324 639426.1 62
135.0428 83458 8
136.0404 173336.3 16
139.0587 388384.3 38
146.0613 381858.2 37
147.0325 265031.3 25
151.0226 174911 17
158.0612 603013.9 59
160.0404 1072829 105
160.0767 642952.6 62
162.056 1592208.1 155
165.9968 763774.2 74
167.0228 93898.7 9
172.0771 237096.8 23
174.0558 940626.1 92
175.0638 208221.5 20
176.0713 540095.2 52
186.0561 202454 19
188.0714 543853.2 53
190.0874 740309.9 72
200.0717 1031855.6 101
201.0801 245479.6 24
202.0874 2195104.5 214
204.1028 774617.6 75
220.0984 309011.6 30
234.0593 2193226.8 214
252.0701 1807467.5 176
//
