ACCESSION: MSBNK-Eawag-EQ360455
RECORD_TITLE: Profoxydim; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3604
CH$NAME: Profoxydim
CH$NAME: 2-[1-[2-(4-chlorophenoxy)propoxyamino]butylidene]-5-(thian-3-yl)cyclohexane-1,3-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C24H32ClNO4S
CH$EXACT_MASS: 465.17406
CH$SMILES: CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC(C)OC3=CC=C(C=C3)Cl
CH$IUPAC: InChI=1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,26H,3-6,11-15H2,1-2H3
CH$LINK: CAS
139001-49-3
CH$LINK: PUBCHEM
CID:197395
CH$LINK: INCHIKEY
NZYQPWCHQXECMD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
26504703
AC$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$MASS_SPECTROMETRY: RESOLUTION 35000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 464.1659
MS$FOCUSED_ION: PRECURSOR_M/Z 464.1668
MS$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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-002r-2940000000-6b711280e91b472198c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.5
58.996 C2H3S- 1 58.9961 -0.93
60.9753 CHOS- 1 60.9754 -0.32
65.0396 C5H5- 1 65.0397 -0.67
65.9985 C3NO- 1 65.9985 -0.41
67.019 C4H3O- 1 67.0189 0.17
68.0141 C3H2NO- 1 68.0142 -0.99
69.0346 C4H5O- 1 69.0346 -0.12
72.0039 C3H4S- 1 72.0039 -0.13
81.0709 C6H9- 1 81.071 -0.42
82.0298 C4H4NO- 1 82.0298 -0.7
85.0117 C4H5S- 1 85.0117 -0.41
91.0189 C6H3O- 1 91.0189 -0.64
92.0505 C6H6N- 1 92.0506 -0.68
93.0346 C6H5O- 1 93.0346 0.02
94.0297 C5H4NO- 1 94.0298 -1.35
95.0138 C5H3O2- 1 95.0139 -0.77
101.043 C5H9S- 1 101.043 -0.84
106.0661 C7H8N- 1 106.0662 -1.54
107.0375 C6H5NO- 1 107.0377 -1.42
107.0501 C7H7O- 1 107.0502 -1.01
108.0215 C6H4O2- 1 108.0217 -2.11
108.0453 C6H6NO- 1 108.0455 -1.27
109.0168 C5H3NO2- 1 109.0169 -1.35
109.0294 C6H5O2- 1 109.0295 -0.85
110.061 C6H8NO- 1 110.0611 -1.25
118.0298 C7H4NO- 1 118.0298 -0.49
120.009 C6H2NO2- 1 120.0091 -0.52
120.0455 C7H6NO- 1 120.0455 -0.14
121.0658 C8H9O- 2 121.0659 -0.4
122.0611 C7H8NO- 1 122.0611 -0.39
123.0814 C8H11O- 2 123.0815 -0.88
126.0922 C7H12NO- 1 126.0924 -1.57
126.9956 C6H4ClO- 1 126.9956 -0.36
131.0374 C8H5NO- 1 131.0377 -1.77
132.0455 C8H6NO- 1 132.0455 0.02
133.0657 C9H9O- 2 133.0659 -1.12
134.0247 C7H4NO2- 1 134.0248 -0.31
135.0325 C7H5NO2- 1 135.0326 -0.5
136.0402 C7H6NO2- 1 136.0404 -1.56
138.0383 C7H8NS- 1 138.0383 -0.03
140.0539 C7H10NS- 1 140.0539 -0.46
146.0248 C8H4NO2- 1 146.0248 0.19
146.0613 C9H8NO- 1 146.0611 0.91
148.0768 C9H10NO- 1 148.0768 -0.05
150.0196 C7H4NO3- 1 150.0197 -0.44
152.0356 C7H6NO3- 1 152.0353 1.8
153.0378 C8H9OS- 2 153.038 -0.85
158.061 C10H8NO- 2 158.0611 -0.55
160.0404 C9H6NO2- 1 160.0404 -0.26
160.0766 C10H10NO- 1 160.0768 -0.92
162.056 C9H8NO2- 1 162.0561 -0.26
163.0764 C10H11O2- 2 163.0765 -0.33
166.0329 C8H8NOS- 1 166.0332 -1.92
167.0224 C7H5NO4- 1 167.0224 -0.22
167.0535 C9H11OS- 2 167.0536 -0.9
169.0692 C9H13OS- 2 169.0693 -0.53
171.0482 C8H11O2S- 2 171.0485 -1.78
174.0557 C10H8NO2- 1 174.0561 -1.97
175.0638 C10H9NO2- 1 175.0639 -0.55
176.0717 C10H10NO2- 1 176.0717 0.22
178.0871 C10H12NO2- 1 178.0874 -1.53
192.0488 C10H10NOS- 1 192.0489 -0.3
194.0643 C10H12NOS- 1 194.0645 -1.13
202.0873 C12H12NO2- 1 202.0874 -0.16
208.08 C11H14NOS- 1 208.0802 -0.95
218.0645 C12H12NOS- 1 218.0645 -0.04
235.091 C12H15N2OS- 2 235.0911 -0.12
236.0751 C12H14NO2S- 1 236.0751 -0.1
252.1064 C13H18NO2S- 1 252.1064 0.07
264.1061 C14H18NO2S- 1 264.1064 -1.11
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
57.0346 171189.9 9
58.996 423920.9 24
60.9753 106777 6
65.0396 150592.6 8
65.9985 2731378 156
67.019 204127 11
68.0141 213143.2 12
69.0346 2280253.5 130
72.0039 54868 3
81.0709 58052.5 3
82.0298 730838.7 41
85.0117 53655.4 3
91.0189 200730.3 11
92.0505 293133.8 16
93.0346 19333 1
94.0297 167889 9
95.0138 1625944.1 93
101.043 614437.1 35
106.0661 78571.6 4
107.0375 18459.6 1
107.0501 125319.4 7
108.0215 21287.5 1
108.0453 28095 1
109.0168 18941 1
109.0294 298942.6 17
110.061 211271.9 12
118.0298 26089.1 1
120.009 2479799.5 142
120.0455 125775 7
121.0658 292994.3 16
122.0611 55434.4 3
123.0814 57971.4 3
126.0922 23434.7 1
126.9956 10025466 575
131.0374 140543 8
132.0455 110365.4 6
133.0657 51032.1 2
134.0247 8143569 467
135.0325 637207.1 36
136.0402 306133.1 17
138.0383 48536.3 2
140.0539 1325686.1 76
146.0248 28482.4 1
146.0613 53834.3 3
148.0768 116736.9 6
150.0196 150321.8 8
152.0356 18042.4 1
153.0378 25635 1
158.061 155865.1 8
160.0404 172147.7 9
160.0766 144846.9 8
162.056 252000.7 14
163.0764 17780.7 1
166.0329 123320.5 7
167.0224 193114.7 11
167.0535 545197.2 31
169.0692 246827.4 14
171.0482 18812.9 1
174.0557 69448 3
175.0638 58765.3 3
176.0717 76113 4
178.0871 65146.4 3
192.0488 3526426.5 202
194.0643 2655878 152
202.0873 75623.8 4
208.08 17984.7 1
218.0645 45212.6 2
235.091 36584.5 2
236.0751 17402028 999
252.1064 18928.7 1
264.1061 68090 3
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