ACCESSION: MSBNK-Eawag-EQ360453
RECORD_TITLE: Profoxydim; LC-ESI-QFT; MS2; CE: 45; 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 45 (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-0490000000-03b5dd414cdc7c935d6c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -1.37
58.9961 C2H3S- 1 58.9961 -0.08
69.0346 C4H5O- 1 69.0346 -0.41
95.0139 C5H3O2- 1 95.0139 -0.03
101.0429 C5H9S- 1 101.043 -1.33
107.0502 C7H7O- 2 107.0502 -0.08
109.0294 C6H5O2- 1 109.0295 -1.13
110.061 C6H8NO- 1 110.0611 -1.52
123.0815 C8H11O- 2 123.0815 -0.23
126.0923 C7H12NO- 1 126.0924 -0.85
126.9955 C6H4ClO- 1 126.9956 -0.6
134.0246 C7H4NO2- 1 134.0248 -1.36
136.0402 C7H6NO2- 1 136.0404 -1.19
140.0541 C7H10NS- 1 140.0539 0.9
162.056 C9H8NO2- 1 162.0561 -0.57
165.0795 C9H11NO2- 1 165.0795 -0.16
167.0534 C9H11OS- 2 167.0536 -1.43
169.0692 C9H13OS- 2 169.0693 -0.59
176.0719 C10H10NO2- 1 176.0717 0.95
178.0873 C10H12NO2- 1 178.0874 -0.52
192.0487 C10H10NOS- 1 192.0489 -0.72
194.0642 C10H12NOS- 1 194.0645 -1.74
194.082 C10H12NO3- 1 194.0823 -1.27
208.0802 C11H14NOS- 1 208.0802 0.25
211.0797 C11H15O2S- 2 211.0798 -0.73
236.0749 C12H14NO2S- 1 236.0751 -0.61
238.1265 C13H20NOS- 1 238.1271 -2.51
252.1061 C13H18NO2S- 1 252.1064 -1.08
264.1057 C14H18NO2S- 1 264.1064 -2.4
278.122 C15H20NO2S- 1 278.122 -0.26
280.1375 C15H22NO2S- 1 280.1377 -0.58
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
57.0345 117727.9 2
58.9961 163980 3
69.0346 696828.1 13
95.0139 232088.1 4
101.0429 639237.1 11
107.0502 65488.2 1
109.0294 322470 6
110.061 158667.7 2
123.0815 77248.4 1
126.0923 174343.8 3
126.9955 22538124 422
134.0246 998971.8 18
136.0402 70257.6 1
140.0541 70839.1 1
162.056 70059.5 1
165.0795 71472.7 1
167.0534 435331.7 8
169.0692 3146513.5 58
176.0719 95142.9 1
178.0873 292906.8 5
192.0487 400838 7
194.0642 297884.9 5
194.082 103211.5 1
208.0802 66019.7 1
211.0797 550559.9 10
236.0749 53338012 999
238.1265 230542.6 4
252.1061 640514 11
264.1057 238911.2 4
278.122 298248.6 5
280.1375 6568612.5 123
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