ACCESSION: MSBNK-Eawag-EQ304555
RECORD_TITLE: Cycloxydim; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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-1690000000-1deb3b3e6ae02b3c00ea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.9961 C2H3S- 1 58.9961 -0.59
60.9753 CHOS- 1 60.9754 -0.15
65.0397 C5H5- 1 65.0397 -0.21
65.9985 C3NO- 1 65.9985 -0.56
67.0189 C4H3O- 1 67.0189 -0.87
68.0142 C3H2NO- 1 68.0142 0.04
69.0346 C4H5O- 1 69.0346 -0.41
78.035 C5H4N- 1 78.0349 0.73
80.0268 C5H4O- 1 80.0268 0.08
82.0298 C4H4NO- 1 82.0298 0.03
85.0118 C4H5S- 1 85.0117 0.53
92.0507 C6H6N- 1 92.0506 1.16
94.0299 C5H4NO- 1 94.0298 0.24
95.0139 C5H3O2- 1 95.0139 0.18
101.0431 C5H9S- 1 101.043 0.25
106.0663 C7H8N- 1 106.0662 0.44
107.0378 C6H5NO- 1 107.0377 1.19
107.0503 C7H7O- 1 107.0502 0.67
108.0217 C6H4O2- 1 108.0217 0.2
108.0454 C6H6NO- 1 108.0455 -0.53
109.0296 C6H5O2- 1 109.0295 0.43
110.0613 C6H8NO- 1 110.0611 1.48
118.03 C7H4NO- 1 118.0298 1.04
120.0091 C6H2NO2- 1 120.0091 0.15
120.0455 C7H6NO- 1 120.0455 -0.31
121.017 C6H3NO2- 1 121.0169 1.02
121.0659 C8H9O- 1 121.0659 0.34
131.0374 C8H5NO- 1 131.0377 -2.15
132.0455 C8H6NO- 1 132.0455 0.17
133.0659 C9H9O- 1 133.0659 -0.14
134.0248 C7H4NO2- 1 134.0248 0.28
135.0325 C7H5NO2- 1 135.0326 -0.35
135.0453 C8H7O2- 1 135.0452 1.16
136.0402 C7H6NO2- 1 136.0404 -1.34
138.0382 C7H8NS- 1 138.0383 -0.46
140.054 C7H10NS- 1 140.0539 0.19
146.0246 C8H4NO2- 1 146.0248 -1.11
147.0325 C8H5NO2- 1 147.0326 -0.18
148.0764 C9H10NO- 1 148.0768 -2.68
149.0606 C9H9O2- 1 149.0608 -1.16
150.0196 C7H4NO3- 1 150.0197 -0.78
158.0611 C10H8NO- 1 158.0611 -0.11
160.0404 C9H6NO2- 1 160.0404 -0.2
160.0769 C10H10NO- 1 160.0768 0.45
162.056 C9H8NO2- 1 162.0561 -0.38
163.0765 C10H11O2- 1 163.0765 0.29
166.0334 C8H8NOS- 1 166.0332 0.97
167.0224 C7H5NO4- 1 167.0224 0.02
167.0535 C9H11OS- 1 167.0536 -0.42
168.0489 C8H10NOS- 1 168.0489 0.01
169.0692 C9H13OS- 1 169.0693 -0.12
174.056 C10H8NO2- 1 174.0561 -0.13
176.0717 C10H10NO2- 1 176.0717 0.22
178.0873 C10H12NO2- 1 178.0874 -0.12
192.049 C10H10NOS- 1 192.0489 0.53
194.0644 C10H12NOS- 1 194.0645 -0.56
202.0873 C12H12NO2- 1 202.0874 -0.41
209.064 C11H13O2S- 1 209.0642 -0.74
236.075 C12H14NO2S- 1 236.0751 -0.14
237.0948 C13H17O2S- 1 237.0955 -2.68
249.0833 C13H15NO2S- 1 249.0829 1.61
264.1059 C14H18NO2S- 1 264.1064 -1.79
278.1224 C15H20NO2S- 1 278.122 1.39
280.1379 C15H22NO2S- 1 280.1377 0.63
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
58.9961 179977.9 7
60.9753 47380.3 1
65.0397 45879.5 1
65.9985 1475837.1 62
67.0189 81916.3 3
68.0142 119848.9 5
69.0346 1068552.2 44
78.035 59006.4 2
80.0268 66221 2
82.0298 488698.1 20
85.0118 42088.7 1
92.0507 127013.9 5
94.0299 131007.1 5
95.0139 1131948.6 47
101.0431 477729 20
106.0663 69600.8 2
107.0378 49426.1 2
107.0503 68045.1 2
108.0217 666017.2 27
108.0454 45553.9 1
109.0296 451343.4 18
110.0613 80578.3 3
118.03 55843.6 2
120.0091 1359059.2 57
120.0455 102084.5 4
121.017 38681.5 1
121.0659 197321.3 8
131.0374 79953.5 3
132.0455 68031.9 2
133.0659 39401.9 1
134.0248 4803305.8 201
135.0325 439578 18
135.0453 39984.5 1
136.0402 142959.5 6
138.0382 50506.5 2
140.054 1135306.4 47
146.0246 24610.3 1
147.0325 44751.5 1
148.0764 94328.7 3
149.0606 40377.5 1
150.0196 127933.2 5
158.0611 133796.6 5
160.0404 127263.2 5
160.0769 61781.7 2
162.056 255208.7 10
163.0765 44309.2 1
166.0334 88554.3 3
167.0224 231039.3 9
167.0535 444047.1 18
168.0489 24517.3 1
169.0692 185120.7 7
174.056 49740.6 2
176.0717 120799.5 5
178.0873 35441.1 1
192.049 2737721.3 115
194.0644 2047226.5 86
202.0873 78278.3 3
209.064 49577.4 2
236.075 23768741.5 999
237.0948 58580 2
249.0833 51112.3 2
264.1059 29251.1 1
278.1224 39988.7 1
280.1379 40564.1 1
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