ACCESSION: MSBNK-Eawag-EQ360454
RECORD_TITLE: Profoxydim; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-000i-0690000000-4bd1507c674cb950d34d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.67
58.996 C2H3S- 1 58.9961 -0.76
60.9752 CHOS- 1 60.9754 -2.61
65.0396 C5H5- 1 65.0397 -0.83
65.9985 C3NO- 1 65.9985 -1.17
67.0189 C4H3O- 1 67.0189 -0.72
68.0142 C3H2NO- 1 68.0142 0.19
69.0346 C4H5O- 1 69.0346 -0.12
81.0709 C6H9- 1 81.071 -1.16
82.0297 C4H4NO- 1 82.0298 -1.19
91.0189 C6H3O- 1 91.0189 -0.75
92.0505 C6H6N- 1 92.0506 -1.23
94.0297 C5H4NO- 1 94.0298 -1.25
95.0138 C5H3O2- 1 95.0139 -0.87
95.0501 C6H7O- 1 95.0502 -1.14
101.0429 C5H9S- 1 101.043 -1.33
107.0502 C7H7O- 1 107.0502 -0.64
109.0294 C6H5O2- 1 109.0295 -1.04
110.061 C6H8NO- 1 110.0611 -0.98
120.009 C6H2NO2- 1 120.0091 -0.85
120.0454 C7H6NO- 1 120.0455 -0.56
121.0659 C8H9O- 2 121.0659 0.01
123.0815 C8H11O- 2 123.0815 -0.64
126.0924 C7H12NO- 1 126.0924 -0.46
126.9956 C6H4ClO- 1 126.9956 -0.44
133.0657 C9H9O- 1 133.0659 -1.34
134.0247 C7H4NO2- 1 134.0248 -0.76
135.0324 C7H5NO2- 1 135.0326 -1.16
136.0402 C7H6NO2- 1 136.0404 -1.19
140.0539 C7H10NS- 1 140.0539 -0.6
150.0193 C7H4NO3- 1 150.0197 -2.18
152.0352 C7H6NO3- 1 152.0353 -0.5
158.0612 C10H8NO- 2 158.0611 0.14
160.0768 C10H10NO- 1 160.0768 -0.17
162.056 C9H8NO2- 1 162.0561 -0.2
166.0333 C8H8NOS- 1 166.0332 0.49
167.0224 C7H5NO4- 1 167.0224 0.2
167.0535 C9H11OS- 2 167.0536 -0.78
169.0692 C9H13OS- 2 169.0693 -0.41
176.0715 C10H10NO2- 1 176.0717 -1.26
178.0871 C10H12NO2- 1 178.0874 -1.19
192.0488 C10H10NOS- 1 192.0489 -0.25
194.0643 C10H12NOS- 1 194.0645 -1.13
202.0875 C12H12NO2- 1 202.0874 0.68
208.0799 C11H14NOS- 1 208.0802 -1.39
211.0795 C11H15O2S- 2 211.0798 -1.73
218.0645 C12H12NOS- 1 218.0645 0.19
235.0911 C12H15N2OS- 2 235.0911 0.27
236.075 C12H14NO2S- 1 236.0751 -0.52
237.071 C19H9- 2 237.071 0.24
252.1064 C13H18NO2S- 1 252.1064 -0.05
264.1059 C14H18NO2S- 1 264.1064 -1.83
278.122 C15H20NO2S- 1 278.122 -0.05
280.1376 C15H22NO2S- 1 280.1377 -0.26
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
57.0346 169521.1 3
58.996 269566.2 6
60.9752 52073.2 1
65.0396 102431.7 2
65.9985 961104.8 21
67.0189 56483.4 1
68.0142 88145.2 1
69.0346 1200953.8 27
81.0709 81168.6 1
82.0297 315135 7
91.0189 108511.5 2
92.0505 61862.7 1
94.0297 74976.2 1
95.0138 1217093 27
95.0501 61704.2 1
101.0429 563996.9 12
107.0502 103882.2 2
109.0294 565096.6 12
110.061 292645.7 6
120.009 363257.9 8
120.0454 47337.1 1
121.0659 150381.7 3
123.0815 110466.5 2
126.0924 131824.8 2
126.9956 17092452 387
133.0657 70627.2 1
134.0247 2486867.5 56
135.0324 259153 5
136.0402 249691.3 5
140.0539 867348.3 19
150.0193 53963.3 1
152.0352 47911.2 1
158.0612 82477 1
160.0768 81347.6 1
162.056 60124 1
166.0333 78411.2 1
167.0224 116452.9 2
167.0535 572154.1 12
169.0692 1230568 27
176.0715 71055 1
178.0871 212145.7 4
192.0488 3137999.8 71
194.0643 2103412.5 47
202.0875 91136.8 2
208.0799 58528.8 1
211.0795 126212 2
218.0645 49774.9 1
235.0911 104624.3 2
236.075 44107668 999
237.071 72928.9 1
252.1064 251909.8 5
264.1059 184315.6 4
278.122 49186 1
280.1376 489456.6 11
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