ACCESSION: MSBNK-Eawag-EQ304554
RECORD_TITLE: Cycloxydim; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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-0290000000-57970ff77e82a72e2217
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.996 C2H3S- 1 58.9961 -1.1
65.9984 C3NO- 1 65.9985 -2.08
68.0142 C3H2NO- 1 68.0142 0.48
68.0506 C4H6N- 1 68.0506 -0.33
69.0346 C4H5O- 1 69.0346 -0.41
78.035 C5H4N- 1 78.0349 0.48
82.0299 C4H4NO- 1 82.0298 0.4
95.0139 C5H3O2- 1 95.0139 0.18
101.0431 C5H9S- 1 101.043 0.15
106.0662 C7H8N- 1 106.0662 -0.4
107.0377 C6H5NO- 1 107.0377 0.45
107.0503 C7H7O- 1 107.0502 0.76
108.0217 C6H4O2- 1 108.0217 0.3
109.0295 C6H5O2- 1 109.0295 -0.12
110.0611 C6H8NO- 1 110.0611 0.02
120.0091 C6H2NO2- 1 120.0091 -0.18
121.0658 C8H9O- 1 121.0659 -0.81
123.0816 C8H11O- 1 123.0815 0.17
126.0924 C7H12NO- 1 126.0924 -0.46
134.0247 C7H4NO2- 1 134.0248 -0.24
135.0324 C7H5NO2- 1 135.0326 -1.09
136.0404 C7H6NO2- 1 136.0404 -0.31
140.0539 C7H10NS- 1 140.0539 0.04
147.0324 C8H5NO2- 1 147.0326 -1
148.077 C9H10NO- 1 148.0768 1.5
149.0609 C9H9O2- 1 149.0608 0.85
158.061 C10H8NO- 1 158.0611 -1.12
160.0402 C9H6NO2- 1 160.0404 -0.95
160.077 C10H10NO- 1 160.0768 1.14
162.0558 C9H8NO2- 1 162.0561 -1.74
162.0924 C10H12NO- 1 162.0924 -0.23
166.0329 C8H8NOS- 1 166.0332 -1.8
167.0223 C7H5NO4- 1 167.0224 -0.46
167.0535 C9H11OS- 1 167.0536 -0.78
169.0693 C9H13OS- 1 169.0693 0.18
176.0716 C10H10NO2- 1 176.0717 -0.69
177.0792 C10H11NO2- 1 177.0795 -1.79
178.0875 C10H12NO2- 1 178.0874 1.05
190.1236 C12H16NO- 1 190.1237 -0.67
192.0489 C10H10NOS- 1 192.0489 0.32
194.0644 C10H12NOS- 1 194.0645 -0.35
200.1083 C13H14NO- 1 200.1081 0.91
202.0873 C12H12NO2- 1 202.0874 -0.11
208.0797 C11H14NOS- 1 208.0802 -2.01
211.0795 C11H15O2S- 1 211.0798 -1.63
234.0961 C13H16NOS- 1 234.0958 1.2
236.075 C12H14NO2S- 1 236.0751 -0.23
237.0953 C13H17O2S- 1 237.0955 -0.9
249.0831 C13H15NO2S- 1 249.0829 0.65
252.1059 C13H18NO2S- 1 252.1064 -1.92
264.1062 C14H18NO2S- 1 264.1064 -0.77
278.1219 C15H20NO2S- 1 278.122 -0.48
280.1377 C15H22NO2S- 1 280.1377 0.24
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
58.996 127748.8 3
65.9984 526476.2 13
68.0142 42813.3 1
68.0506 54524.9 1
69.0346 481398.7 11
78.035 50869.5 1
82.0299 148533.7 3
95.0139 567663.9 14
101.0431 415777.3 10
106.0662 64701.9 1
107.0377 51432.7 1
107.0503 48407.1 1
108.0217 951898.4 23
109.0295 394479.3 9
110.0611 86264 2
120.0091 281864.9 7
121.0658 122446 3
123.0816 63731.3 1
126.0924 40193 1
134.0247 1741820.2 43
135.0324 121578.2 3
136.0404 102070.3 2
140.0539 492116.2 12
147.0324 47726.9 1
148.077 49899.8 1
149.0609 83139.1 2
158.061 45004.2 1
160.0402 51773.7 1
160.077 45556.1 1
162.0558 135783.5 3
162.0924 41164.4 1
166.0329 46994.4 1
167.0223 60137.4 1
167.0535 275231.5 6
169.0693 558256.1 13
176.0716 589976.3 14
177.0792 47331.4 1
178.0875 73393.5 1
190.1236 63350.4 1
192.0489 1618736.2 40
194.0644 1153920.4 28
200.1083 50082.1 1
202.0873 77570.4 1
208.0797 48313.8 1
211.0795 72903.6 1
234.0961 56008.3 1
236.075 40087746.6 999
237.0953 110781.5 2
249.0831 64623.9 1
252.1059 78824.3 1
264.1062 86151.3 2
278.1219 642040.3 15
280.1377 349340.5 8
//
