ACCESSION: MSBNK-Eawag-EQ360459
RECORD_TITLE: Profoxydim; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-014i-9000000000-1a7b5c1585d31e3c4cee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -1.85
  58.9961 C2H3S- 1 58.9961 -0.59
  64.0193 C4H2N- 1 64.0193 -0.2
  65.9985 C3NO- 1 65.9985 -0.26
  67.0189 C4H3O- 1 67.0189 0.03
  78.0349 C5H4N- 1 78.0349 -0.29
  90.0348 C6H4N- 1 90.0349 -1.25
  92.0141 C5H2NO- 1 92.0142 -0.62
  120.009 C6H2NO2- 1 120.0091 -0.6
  133.0168 C7H3NO2- 1 133.0169 -0.8
  134.0247 C7H4NO2- 1 134.0248 -0.69
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  50.0035 662082 31
  58.9961 82410.1 3
  64.0193 353142.5 16
  65.9985 20964916 999
  67.0189 97204.1 4
  78.0349 49396.3 2
  90.0348 49589.2 2
  92.0141 59791.7 2
  120.009 422143.1 20
  133.0168 124883.6 5
  134.0247 412647.2 19
//