ACCESSION: MSBNK-Eawag-EQ304551
RECORD_TITLE: Cycloxydim; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3045

CH$NAME: Cycloxydim
CH$NAME: 2-[(1E)-N-Ethoxybutanimidoyl]-3-hydroxy-5-(tetrahydro-2H-thiopyran-3-yl)-2-cyclohexen-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₇NO₃S
CH$EXACT_MASS: 325.17116
CH$SMILES: CCC/C(=N\OCC)/C1=C(CC(CC1=O)C2CCCSC2)O
CH$IUPAC: InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/b18-14+
CH$LINK: CAS 101205-02-1
CH$LINK: KEGG C10913
CH$LINK: PUBCHEM CID:135438605
CH$LINK: INCHIKEY GGWHBJGBERXSLL-NBVRZTHBSA-N
CH$LINK: CHEMSPIDER 10469292

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 14.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 324.164
MS$FOCUSED_ION: PRECURSOR_M/Z 324.1639
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
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$SPLASH: splash10-00di-0039000000-e6f4dcfd3e9c03a7d7a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  134.0245 C7H4NO2- 1 134.0248 -1.95
  176.0715 C10H10NO2- 1 176.0717 -1.38
  236.075 C12H14NO2S- 1 236.0751 -0.44
  278.1219 C15H20NO2S- 1 278.122 -0.48
  280.1376 C15H22NO2S- 1 280.1377 -0.41
  296.1325 C15H22NO3S- 1 296.1326 -0.3
  324.1637 C17H26NO3S- 1 324.1639 -0.43
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  134.0245 133251.2 3
  176.0715 54942.5 1
  236.075 9556480.6 230
  278.1219 3777507.2 91
  280.1376 3153848.8 76
  296.1325 196223.8 4
  324.1637 41405460.8 999
//