ACCESSION: MSBNK-Eawag-EQ360452
RECORD_TITLE: Profoxydim; LC-ESI-QFT; MS2; CE: 30; 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 30 (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: splash10-003i-0390200000-8855901c69ff428ebd00
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9983 C3NO- 1 65.9985 -3.44
67.0515 H7N2O2- 1 67.0513 2.37
69.0345 C4H5O- 1 69.0346 -1.28
101.0429 C5H9S- 1 101.043 -1.14
126.0922 C7H12NO- 1 126.0924 -1.88
126.9955 C6H4ClO- 1 126.9956 -0.6
134.0246 C7H4NO2- 1 134.0248 -1.36
167.0531 C9H11OS- 1 167.0536 -3.05
169.0692 C9H13OS- 2 169.0693 -0.59
176.0717 C10H10NO2- 1 176.0717 -0.3
177.0793 C10H11NO2- 1 177.0795 -1.23
178.0873 C10H12NO2- 1 178.0874 -0.07
194.0821 C10H12NO3- 1 194.0823 -0.96
211.0797 C11H15O2S- 2 211.0798 -0.45
236.075 C12H14NO2S- 1 236.0751 -0.4
237.0702 C19H9- 1 237.071 -3.31
238.127 C13H20NOS- 1 238.1271 -0.42
252.1059 C13H18NO2S- 1 252.1064 -1.92
278.1218 C15H20NO2S- 1 278.122 -0.73
280.1376 C15H22NO2S- 1 280.1377 -0.26
294.1529 C16H24NO2S- 1 294.1533 -1.27
306.1532 C17H24NO2S- 1 306.1533 -0.47
336.1638 C18H26NO3S- 2 336.1639 -0.26
464.1665 C24H31ClNO4S- 1 464.1668 -0.63
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
65.9983 118038.1 2
67.0515 116210.2 2
69.0345 113723.1 2
101.0429 262671.7 6
126.0922 50473.1 1
126.9955 25292976 617
134.0246 785243 19
167.0531 99853.7 2
169.0692 1143031.8 27
176.0717 77412.8 1
177.0793 78440.2 1
178.0873 112881.8 2
194.0821 64209.3 1
211.0797 523438.6 12
236.075 40926996 999
237.0702 53804.8 1
238.127 283961.1 6
252.1059 181081.2 4
278.1218 1254568.1 30
280.1376 27295906 666
294.1529 346693.7 8
306.1532 402367 9
336.1638 1012165.9 24
464.1665 17601792 429
//
