ACCESSION: MSBNK-Eawag-EQ304556
RECORD_TITLE: Cycloxydim; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-001r-2930000000-4f49ba5b96d58101fa9d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0346 C3H5O- 1 57.0346 -0.15
58.9961 C2H3S- 1 58.9961 -0.59
60.9753 CHOS- 1 60.9754 -0.15
65.0397 C5H5- 1 65.0397 0.4
65.9985 C3NO- 1 65.9985 -0.41
67.019 C4H3O- 1 67.0189 0.32
68.0142 C3H2NO- 1 68.0142 -0.25
68.0507 C4H6N- 1 68.0506 1.13
69.0346 C4H5O- 1 69.0346 -0.27
78.0349 C5H4N- 1 78.0349 -0.03
80.0267 C5H4O- 1 80.0268 -0.67
80.0507 C5H6N- 1 80.0506 1.46
81.0347 C5H5O- 1 81.0346 1.25
82.0298 C4H4NO- 1 82.0298 -0.09
85.0117 C4H5S- 1 85.0117 -0.17
92.0506 C6H6N- 1 92.0506 -0.03
93.0346 C6H5O- 1 93.0346 -0.2
94.0298 C5H4NO- 1 94.0298 -0.61
95.0139 C5H3O2- 1 95.0139 0.18
101.0431 C5H9S- 1 101.043 0.35
106.03 C6H4NO- 1 106.0298 1.35
106.0662 C7H8N- 1 106.0662 -0.22
107.0377 C6H5NO- 1 107.0377 0.35
107.0503 C7H7O- 1 107.0502 0.95
108.0217 C6H4O2- 1 108.0217 0.48
108.0455 C6H6NO- 1 108.0455 -0.25
109.0295 C6H5O2- 1 109.0295 0.25
110.061 C6H8NO- 1 110.0611 -1.07
116.0507 C8H6N- 1 116.0506 0.84
118.0301 C7H4NO- 1 118.0298 1.89
120.0091 C6H2NO2- 1 120.0091 0.15
121.0171 C6H3NO2- 1 121.0169 1.26
121.0532 C7H7NO- 1 121.0533 -0.76
121.0659 C8H9O- 1 121.0659 0.1
122.0613 C7H8NO- 1 122.0611 1.41
123.0816 C8H11O- 1 123.0815 0.17
131.0378 C8H5NO- 1 131.0377 0.75
132.0456 C8H6NO- 1 132.0455 0.63
134.0248 C7H4NO2- 1 134.0248 0.36
135.0326 C7H5NO2- 1 135.0326 0.17
136.0402 C7H6NO2- 1 136.0404 -1.71
138.0383 C7H8NS- 1 138.0383 0.19
140.054 C7H10NS- 1 140.0539 0.19
146.0248 C8H4NO2- 1 146.0248 0.4
146.0614 C9H8NO- 1 146.0611 1.46
147.0325 C8H5NO2- 1 147.0326 -0.59
147.069 C9H9NO- 1 147.069 0.39
148.0768 C9H10NO- 1 148.0768 -0.12
149.0609 C9H9O2- 1 149.0608 0.52
150.0194 C7H4NO3- 1 150.0197 -1.78
153.0379 C8H9OS- 1 153.038 -0.06
158.061 C10H8NO- 1 158.0611 -1.12
160.0403 C9H6NO2- 1 160.0404 -0.39
160.0769 C10H10NO- 1 160.0768 0.52
161.0485 C9H7NO2- 1 161.0482 1.94
162.056 C9H8NO2- 1 162.0561 -0.14
163.0765 C10H11O2- 1 163.0765 0.1
166.0332 C8H8NOS- 1 166.0332 -0.35
167.0224 C7H5NO4- 1 167.0224 0.2
167.0535 C9H11OS- 1 167.0536 -0.6
169.0692 C9H13OS- 1 169.0693 -0.53
171.0487 C8H11O2S- 1 171.0485 0.97
174.0559 C10H8NO2- 1 174.0561 -0.64
175.064 C10H9NO2- 1 175.0639 0.64
176.0717 C10H10NO2- 1 176.0717 0.22
192.0489 C10H10NOS- 1 192.0489 0.37
194.0644 C10H12NOS- 1 194.0645 -0.4
202.0874 C12H12NO2- 1 202.0874 0.34
208.0799 C11H14NOS- 1 208.0802 -1.19
218.0647 C12H12NOS- 1 218.0645 1.02
236.0751 C12H14NO2S- 1 236.0751 -0.01
237.0952 C13H17O2S- 1 237.0955 -0.95
264.1071 C14H18NO2S- 1 264.1064 2.6
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
57.0346 10217.5 1
58.9961 194414.2 24
60.9753 43392.2 5
65.0397 61662 7
65.9985 2658352.7 328
67.019 91485.5 11
68.0142 101528.5 12
68.0507 9905.1 1
69.0346 1218542.9 150
78.0349 59130.8 7
80.0267 53374 6
80.0507 10815.1 1
81.0347 11881.8 1
82.0298 390193.6 48
85.0117 38465.4 4
92.0506 200486.3 24
93.0346 16962.4 2
94.0298 106747 13
95.0139 717712.3 88
101.0431 484273.8 59
106.03 20963.7 2
106.0662 53983.4 6
107.0377 37267.7 4
107.0503 106095.8 13
108.0217 284072.6 35
108.0455 23443.3 2
109.0295 278003.2 34
110.061 66521.8 8
116.0507 22810 2
118.0301 45010.6 5
120.0091 3049111.6 377
121.0171 19253 2
121.0532 9988.8 1
121.0659 162610 20
122.0613 9591.4 1
123.0816 42919.8 5
131.0378 108684.6 13
132.0456 52991.5 6
134.0248 8076020.5 999
135.0326 509937.4 63
136.0402 79588.2 9
138.0383 13985.4 1
140.054 697613.8 86
146.0248 36809.9 4
146.0614 15731.9 1
147.0325 47409.4 5
147.069 11791.9 1
148.0768 92711.1 11
149.0609 19588.1 2
150.0194 147601.6 18
153.0379 19884.1 2
158.061 89810.6 11
160.0403 190328 23
160.0769 109353.3 13
161.0485 9463.9 1
162.056 304935.1 37
163.0765 13230.3 1
166.0332 57008.1 7
167.0224 207913 25
167.0535 260404.9 32
169.0692 48306 5
171.0487 22082.6 2
174.0559 63989.7 7
175.064 13835.6 1
176.0717 55666 6
192.0489 1568455 194
194.0644 1259647 155
202.0874 65753.4 8
208.0799 10216.5 1
218.0647 12360.3 1
236.0751 6273645.1 776
237.0952 11145.2 1
264.1071 13561.3 1
//
