ACCESSION: MSBNK-Eawag-EQ304552
RECORD_TITLE: Cycloxydim; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 14.3 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: splash10-000i-0090000000-fbb8fdcb058034555f3e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.9962 H2O4- 1 65.9959 4.44
65.9984 C3NO- 1 65.9985 -2.84
69.0346 C4H5O- 1 69.0346 0.02
95.0139 C5H3O2- 1 95.0139 -0.03
101.043 C5H9S- 1 101.043 -0.05
108.0217 C6H4O2- 1 108.0217 0.48
109.0296 C6H5O2- 1 109.0295 1.07
124.0769 C7H10NO- 1 124.0768 0.75
126.0925 C7H12NO- 1 126.0924 0.18
134.0246 C7H4NO2- 1 134.0248 -1.13
162.0559 C9H8NO2- 1 162.0561 -0.69
167.0537 C9H11OS- 1 167.0536 0.54
169.0693 C9H13OS- 1 169.0693 0.06
174.0922 C11H12NO- 1 174.0924 -1.31
176.0716 C10H10NO2- 1 176.0717 -0.52
177.0794 C10H11NO2- 1 177.0795 -0.55
178.0872 C10H12NO2- 1 178.0874 -0.91
194.0644 C10H12NOS- 1 194.0645 -0.3
211.0798 C11H15O2S- 1 211.0798 0.03
232.1343 C14H18NO2- 1 232.1343 -0.23
234.0965 C13H16NOS- 1 234.0958 3.08
236.075 C12H14NO2S- 1 236.0751 -0.18
237.0955 C13H17O2S- 1 237.0955 0.23
238.1264 C13H20NOS- 1 238.1271 -2.85
252.1061 C13H18NO2S- 1 252.1064 -1.24
278.1219 C15H20NO2S- 1 278.122 -0.48
280.1375 C15H22NO2S- 1 280.1377 -0.62
296.1323 C15H22NO3S- 1 296.1326 -0.97
324.1638 C17H26NO3S- 1 324.1639 -0.24
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
65.9962 40603.5 1
65.9984 89484.6 2
69.0346 81302.2 2
95.0139 51759 1
101.043 220077.3 5
108.0217 123566.9 3
109.0296 67090.9 1
124.0769 44069.4 1
126.0925 61304.1 1
134.0246 641031.5 16
162.0559 42987.8 1
167.0537 60093.3 1
169.0693 504450.3 12
174.0922 72408.9 1
176.0716 729499.6 18
177.0794 62151.5 1
178.0872 52396.6 1
194.0644 48032.8 1
211.0798 147942.5 3
232.1343 67455.2 1
234.0965 99673.7 2
236.075 39840002.8 999
237.0955 44127.6 1
238.1264 73843.9 1
252.1061 119915 3
278.1219 10477641.5 262
280.1375 6067708.8 152
296.1323 298895.4 7
324.1638 4832610.8 121
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