ACCESSION: MSBNK-Eawag-EQ360456
RECORD_TITLE: Profoxydim; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-00lr-3900000000-eee9a30f1c2b06f8d401
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -2.45
57.0345 C3H5O- 1 57.0346 -1.37
58.996 C2H3S- 1 58.9961 -0.93
60.9754 CHOS- 1 60.9754 0.01
64.0193 C4H2N- 1 64.0193 -0.04
65.0396 C5H5- 1 65.0397 -0.83
65.9985 C3NO- 1 65.9985 -0.26
67.0189 C4H3O- 1 67.0189 -0.12
68.0142 C3H2NO- 1 68.0142 -0.11
69.0346 C4H5O- 1 69.0346 -0.12
72.0039 C3H4S- 1 72.0039 -0.69
81.0221 C4H3NO- 1 81.022 0.59
81.0344 C5H5O- 1 81.0346 -2.69
81.071 C6H9- 1 81.071 -0.17
82.0298 C4H4NO- 1 82.0298 -0.82
85.0118 C4H5S- 1 85.0117 0.77
90.0348 C6H4N- 1 90.0349 -1.03
91.0189 C6H3O- 1 91.0189 -0.53
92.0506 C6H6N- 1 92.0506 -0.14
93.0345 C6H5O- 1 93.0346 -0.73
94.0297 C5H4NO- 1 94.0298 -1.35
95.0138 C5H3O2- 1 95.0139 -0.77
95.0503 C6H7O- 2 95.0502 0.75
101.0429 C5H9S- 1 101.043 -1.14
106.0298 C6H4NO- 1 106.0298 -0.45
106.0662 C7H8N- 1 106.0662 -0.03
107.0377 C6H5NO- 1 107.0377 0.35
107.0502 C7H7O- 1 107.0502 -0.83
108.0216 C6H4O2- 1 108.0217 -0.72
108.0454 C6H6NO- 1 108.0455 -0.44
109.0167 C5H3NO2- 1 109.0169 -1.81
109.0294 C6H5O2- 1 109.0295 -1.22
110.0611 C6H8NO- 1 110.0611 -0.7
118.0298 C7H4NO- 1 118.0298 -0.15
120.009 C6H2NO2- 1 120.0091 -0.52
121.0169 C6H3NO2- 1 121.0169 -0.06
121.0658 C8H9O- 2 121.0659 -0.4
122.0612 C7H8NO- 1 122.0611 0.27
123.0816 C8H11O- 2 123.0815 0.5
125.0429 C7H9S- 1 125.043 -1.08
126.9955 C6H4ClO- 1 126.9956 -0.52
131.0376 C8H5NO- 1 131.0377 -0.78
132.0454 C8H6NO- 1 132.0455 -0.74
133.0166 C7H3NO2- 1 133.0169 -2.23
133.0659 C9H9O- 2 133.0659 -0.21
134.0247 C7H4NO2- 1 134.0248 -0.16
135.0325 C7H5NO2- 1 135.0326 -0.72
136.0402 C7H6NO2- 1 136.0404 -1.12
140.0539 C7H10NS- 1 140.0539 -0.46
146.0247 C8H4NO2- 1 146.0248 -0.42
146.0608 C9H8NO- 1 146.0611 -2.65
148.0767 C9H10NO- 1 148.0768 -0.79
150.0195 C7H4NO3- 1 150.0197 -1.11
150.0556 C8H8NO2- 1 150.0561 -2.75
153.0378 C8H9OS- 2 153.038 -1.04
156.0457 C10H6NO- 2 156.0455 1.36
158.0611 C10H8NO- 2 158.0611 -0.43
160.0403 C9H6NO2- 1 160.0404 -0.64
160.0768 C10H10NO- 1 160.0768 -0.17
162.056 C9H8NO2- 1 162.0561 -0.07
163.0762 C10H11O2- 2 163.0765 -1.37
166.0327 C8H8NOS- 1 166.0332 -3.12
167.0223 C7H5NO4- 1 167.0224 -0.7
167.0534 C9H11OS- 2 167.0536 -1.31
169.0693 C9H13OS- 2 169.0693 0.06
171.0484 C8H11O2S- 2 171.0485 -0.73
174.0559 C10H8NO2- 1 174.0561 -0.99
175.0641 C10H9NO2- 1 175.0639 1.1
176.0719 C10H10NO2- 1 176.0717 1.07
188.0717 C11H10NO2- 1 188.0717 -0.12
192.0488 C10H10NOS- 1 192.0489 -0.25
194.0643 C10H12NOS- 1 194.0645 -1.07
202.0875 C12H12NO2- 1 202.0874 0.98
218.0646 C12H12NOS- 1 218.0645 0.28
236.075 C12H14NO2S- 1 236.0751 -0.48
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
50.0035 50284.2 3
57.0345 140592.2 10
58.996 430336.2 31
60.9754 91151.7 6
64.0193 53419.9 3
65.0396 166499.7 12
65.9985 6225227.5 450
67.0189 280516 20
68.0142 230275 16
69.0346 2133648.8 154
72.0039 26007.2 1
81.0221 17219.1 1
81.0344 16624.3 1
81.071 18091.7 1
82.0298 596123.2 43
85.0118 79209.1 5
90.0348 47620.3 3
91.0189 253851.6 18
92.0506 290820 21
93.0345 63796 4
94.0297 201288.6 14
95.0138 892874.4 64
95.0503 60344.2 4
101.0429 435953.3 31
106.0298 73651.1 5
106.0662 63908.3 4
107.0377 17145.1 1
107.0502 129090.7 9
108.0216 95573.7 6
108.0454 22430.2 1
109.0167 44362.8 3
109.0294 183560.8 13
110.0611 214514.5 15
118.0298 79362.4 5
120.009 5611659 406
121.0169 59560.8 4
121.0658 214433.5 15
122.0612 44523.3 3
123.0816 53662.1 3
125.0429 20314 1
126.9955 4635265 335
131.0376 218014.9 15
132.0454 66494.2 4
133.0166 23170.2 1
133.0659 54621.5 3
134.0247 13794168 999
135.0325 528122.9 38
136.0402 184387.8 13
140.0539 599424.2 43
146.0247 54290.7 3
146.0608 21585 1
148.0767 107451.7 7
150.0195 114451.4 8
150.0556 20030.6 1
153.0378 14216.9 1
156.0457 19933.9 1
158.0611 135498.3 9
160.0403 251910.1 18
160.0768 44768.8 3
162.056 404818.8 29
163.0762 16187.2 1
166.0327 41626.7 3
167.0223 155601.6 11
167.0534 228149.1 16
169.0693 26595.1 1
171.0484 14793.9 1
174.0559 73331.1 5
175.0641 16032.1 1
176.0719 48659.5 3
188.0717 48525.3 3
192.0488 1338687.9 96
194.0643 939515.6 68
202.0875 60459.1 4
218.0646 18493 1
236.075 3297314 238
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