ACCESSION: MSBNK-Eawag-EQ304553
RECORD_TITLE: Cycloxydim; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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-0190000000-475ccd48d70c2e18c36c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.9961 C2H3S- 1 58.9961 -0.42
65.9985 C3NO- 1 65.9985 0.19
69.0346 C4H5O- 1 69.0346 -0.12
82.03 C4H4NO- 1 82.0298 1.62
86.0612 C4H8NO- 1 86.0611 0.49
95.0138 C5H3O2- 1 95.0139 -0.35
101.0431 C5H9S- 1 101.043 0.15
107.0504 C7H7O- 1 107.0502 1.32
108.0217 C6H4O2- 1 108.0217 0.39
109.0295 C6H5O2- 1 109.0295 0.16
110.0613 C6H8NO- 1 110.0611 1.02
120.009 C6H2NO2- 1 120.0091 -0.77
121.066 C8H9O- 1 121.0659 0.92
124.0767 C7H10NO- 1 124.0768 -0.54
126.0924 C7H12NO- 1 126.0924 -0.14
134.0247 C7H4NO2- 1 134.0248 -0.09
135.0327 C7H5NO2- 1 135.0326 0.84
140.054 C7H10NS- 1 140.0539 0.54
149.0611 C9H9O2- 1 149.0608 1.79
162.0559 C9H8NO2- 1 162.0561 -0.75
167.0536 C9H11OS- 1 167.0536 -0.3
169.0693 C9H13OS- 1 169.0693 0.06
174.0921 C11H12NO- 1 174.0924 -1.94
176.0716 C10H10NO2- 1 176.0717 -0.52
177.0794 C10H11NO2- 1 177.0795 -0.61
178.0871 C10H12NO2- 1 178.0874 -1.64
190.1242 C12H16NO- 1 190.1237 2.33
192.0489 C10H10NOS- 1 192.0489 0.48
194.0643 C10H12NOS- 1 194.0645 -0.82
200.1081 C13H14NO- 1 200.1081 0.01
211.0795 C11H15O2S- 1 211.0798 -1.49
234.0964 C13H16NOS- 1 234.0958 2.53
236.075 C12H14NO2S- 1 236.0751 -0.14
237.0954 C13H17O2S- 1 237.0955 -0.23
252.1063 C13H18NO2S- 1 252.1064 -0.29
264.1053 C14H18NO2S- 1 264.1064 -4.25
278.1219 C15H20NO2S- 1 278.122 -0.59
280.1376 C15H22NO2S- 1 280.1377 -0.33
324.1638 C17H26NO3S- 1 324.1639 -0.15
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
58.9961 74160.1 1
65.9985 225221.3 5
69.0346 310810.9 7
82.03 51893 1
86.0612 77047.4 1
95.0138 177385.9 4
101.0431 306024.3 7
107.0504 48611.3 1
108.0217 762271.3 17
109.0295 219575 5
110.0613 70644.3 1
120.009 80969.9 1
121.066 63772.3 1
124.0767 43498.6 1
126.0924 59519 1
134.0247 974869.8 22
135.0327 56290.6 1
140.054 146577.8 3
149.0611 75867.6 1
162.0559 114086.7 2
167.0536 192081.9 4
169.0693 802826.7 18
174.0921 48835.5 1
176.0716 982202 22
177.0794 54330.7 1
178.0871 88561 2
190.1242 79052.5 1
192.0489 529484.6 12
194.0643 418578.5 9
200.1081 61621.9 1
211.0795 106391.1 2
234.0964 120603.7 2
236.075 43271203.3 999
237.0954 67491.3 1
252.1063 191770.5 4
264.1053 92058.9 2
278.1219 2715154.6 62
280.1376 1322597.7 30
324.1638 54074.6 1
//
