ACCESSION: MSBNK-Eawag-EQ304501
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 326.1785
MS$FOCUSED_ION: PRECURSOR_M/Z 326.1784
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: splash10-003r-0198000000-13955af57f4d6814c92e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
86.06 C4H8NO+ 1 86.06 -0.82
87.0262 C4H7S+ 1 87.0263 -1.01
101.0419 C5H9S+ 1 101.0419 -0.77
110.0598 C6H8NO+ 1 110.06 -1.73
112.0755 C6H10NO+ 1 112.0757 -1.52
113.0417 C6H9S+ 1 113.0419 -1.75
135.0805 C9H11O+ 1 135.0804 0.73
138.0548 C7H8NO2+ 1 138.055 -1.48
139.0574 C8H11S+ 1 139.0576 -1.13
152.0705 C8H10NO2+ 1 152.0706 -0.36
154.0862 C8H12NO2+ 1 154.0863 -0.36
155.0524 C8H11OS+ 1 155.0525 -0.79
162.0908 C10H12NO+ 1 162.0913 -3.03
163.0751 C10H11O2+ 1 163.0754 -1.69
178.086 C10H12NO2+ 1 178.0863 -1.49
180.1017 C10H14NO2+ 1 180.1019 -0.97
181.1094 C10H15NO2+ 1 181.1097 -1.66
182.1175 C10H16NO2+ 1 182.1176 -0.36
194.063 C10H12NOS+ 1 194.0634 -1.97
195.0836 C11H15OS+ 1 195.0838 -1.19
206.0995 C12H16NS+ 1 206.0998 -1.2
207.0839 C12H15OS+ 1 207.0838 0.42
220.0788 C12H14NOS+ 1 220.0791 -1.42
221.0993 C13H17OS+ 1 221.0995 -0.55
224.1101 C12H18NOS+ 1 224.1104 -1.39
234.131 C14H20NS+ 1 234.1311 -0.24
235.1153 C14H19OS+ 1 235.1151 0.97
236.1103 C13H18NOS+ 1 236.1104 -0.26
238.0895 C12H16NO2S+ 1 238.0896 -0.53
238.1259 C13H20NOS+ 1 238.126 -0.64
240.1415 C13H22NOS+ 1 240.1417 -0.51
248.1644 C15H22NO2+ 1 248.1645 -0.51
252.1415 C14H22NOS+ 1 252.1417 -0.64
254.157 C14H24NOS+ 1 254.1573 -1.03
262.126 C15H20NOS+ 1 262.126 -0.16
263.1101 C15H19O2S+ 1 263.11 0.09
265.1257 C15H21O2S+ 1 265.1257 0.09
280.1365 C15H22NO2S+ 1 280.1366 -0.34
281.1217 C15H21O3S+ 1 281.1206 3.87
281.1441 C15H23NO2S+ 1 281.1444 -1
282.1519 C15H24NO2S+ 1 282.1522 -1.05
326.1782 C17H28NO3S+ 1 326.1784 -0.71
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
86.06 683291.2 2
87.0262 1128684.9 3
101.0419 18867687.8 56
110.0598 2764180.2 8
112.0755 3288902.1 9
113.0417 398281.8 1
135.0805 457356.6 1
138.0548 384834.3 1
139.0574 1398330.6 4
152.0705 606394.1 1
154.0862 1150337.8 3
155.0524 3073747 9
162.0908 1340880.3 4
163.0751 1686555.5 5
178.086 1693708.5 5
180.1017 33590417.1 100
181.1094 898382.5 2
182.1175 2898507.7 8
194.063 626714.4 1
195.0836 2286765.4 6
206.0995 341056.3 1
207.0839 640753.3 1
220.0788 827520.8 2
221.0993 371771.9 1
224.1101 1027783.2 3
234.131 387414 1
235.1153 1162679.8 3
236.1103 2568039.6 7
238.0895 8012874.6 24
238.1259 3066144.7 9
240.1415 371884.6 1
248.1644 706101.2 2
252.1415 7514311 22
254.157 793047.6 2
262.126 2292703 6
263.1101 4609323.7 13
265.1257 765645.1 2
280.1365 281768292 844
281.1217 1555277.7 4
281.1441 9598222.1 28
282.1519 35613088.5 106
326.1782 333171092.4 999
//
