ACCESSION: MSBNK-Eawag-EQ359808
RECORD_TITLE: Dimoxystrobin; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3598
CH$NAME: Dimoxystrobin
CH$NAME: 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H22N2O3
CH$EXACT_MASS: 326.16304
CH$SMILES: CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(=NOC)C(=O)NC
CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)
CH$LINK: CAS
149961-52-4
CH$LINK: PUBCHEM
CID:54455346
CH$LINK: INCHIKEY
WXUZAHCNPWONDH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
28467587
CH$LINK: COMPTOX
DTXSID4058312
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 12.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 327.1694
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1703
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-06ri-9100000000-c667cf657a9e8395387c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.43
51.0229 C4H3+ 1 51.0229 0.26
53.0022 C3HO+ 1 53.0022 0.17
53.0385 C4H5+ 1 53.0386 -1.44
53.9974 C2NO+ 1 53.9974 -0.19
55.0178 C3H3O+ 1 55.0178 -1.11
58.0287 C2H4NO+ 1 58.0287 -0.35
61.0072 C5H+ 1 61.0073 -0.76
62.0151 C5H2+ 1 62.0151 -0.51
63.0229 C5H3+ 1 63.0229 -0.42
64.0182 C4H2N+ 1 64.0182 -0.4
64.0306 C5H4+ 1 64.0308 -1.59
65.0385 C5H5+ 1 65.0386 -0.56
66.0338 C4H4N+ 1 66.0338 -0.84
66.0464 C5H6+ 1 66.0464 -0.18
67.9892 C3O2+ 1 67.9893 -0.75
74.0149 C6H2+ 1 74.0151 -2.99
75.0228 C6H3+ 1 75.0229 -1.29
76.0181 C5H2N+ 1 76.0182 -0.6
76.0307 C6H4+ 1 76.0308 -0.68
77.0384 C6H5+ 1 77.0386 -2.03
78.0464 C6H6+ 1 78.0464 -0.66
79.0178 C5H3O+ 1 79.0178 -0.77
79.0542 C6H7+ 1 79.0542 -0.84
81.0334 C5H5O+ 1 81.0335 -1.13
87.0103 C6HN+ 1 87.0104 -0.12
88.0182 C6H2N+ 1 88.0182 -0.18
88.0306 C7H4+ 1 88.0308 -1.49
89.0385 C7H5+ 1 89.0386 -0.64
90.0338 C6H4N+ 1 90.0338 -0.17
90.0464 C7H6+ 1 90.0464 -0.35
91.0542 C7H7+ 1 91.0542 -0.4
94.0413 C6H6O+ 1 94.0413 0.25
95.0491 C6H7O+ 1 95.0491 -0.33
101.0387 C8H5+ 1 101.0386 1.62
102.0463 C8H6+ 1 102.0464 -0.9
103.0416 C7H5N+ 1 103.0417 -0.78
103.0543 C8H7+ 1 103.0542 0.61
104.0493 C7H6N+ 1 104.0495 -1.78
105.0447 C6H5N2+ 1 105.0447 0.24
107.049 C7H7O+ 1 107.0491 -1.32
108.0441 C6H6NO+ 1 108.0444 -2.87
114.0337 C8H4N+ 1 114.0338 -0.75
115.0416 C8H5N+ 1 115.0417 -0.35
115.0541 C9H7+ 1 115.0542 -1.19
116.0494 C8H6N+ 1 116.0495 -0.57
117.0573 C8H7N+ 1 117.0573 -0.26
118.0653 C8H8N+ 1 118.0651 1.73
126.0464 C10H6+ 1 126.0464 -0.33
127.054 C10H7+ 1 127.0542 -1.94
128.0495 C9H6N+ 1 128.0495 -0.2
128.062 C10H8+ 1 128.0621 -0.72
129.0448 C8H5N2+ 1 129.0447 0.89
130.0652 C9H8N+ 1 130.0651 0.57
134.0599 C8H8NO+ 1 134.06 -0.75
139.054 C11H7+ 1 139.0542 -1.85
140.0494 C10H6N+ 1 140.0495 -0.9
141.07 C11H9+ 1 141.0699 0.8
146.0598 C9H8NO+ 1 146.06 -1.51
150.0464 C12H6+ 1 150.0464 -0.21
151.0542 C12H7+ 1 151.0542 -0.24
152.062 C12H8+ 1 152.0621 -0.21
153.0696 C12H9+ 1 153.0699 -1.48
155.0603 C10H7N2+ 1 155.0604 -0.74
163.054 C13H7+ 1 163.0542 -1.21
164.0619 C13H8+ 1 164.0621 -0.99
165.0699 C13H9+ 1 165.0699 0.02
166.0653 C12H8N+ 1 166.0651 0.81
167.0729 C12H9N+ 1 167.073 -0.24
169.0645 C12H9O+ 1 169.0648 -1.78
176.062 C14H8+ 1 176.0621 -0.29
177.0572 C13H7N+ 1 177.0573 -0.74
177.0699 C14H9+ 1 177.0699 0.24
178.0652 C13H8N+ 1 178.0651 0.42
178.0777 C14H10+ 1 178.0777 0.21
179.0601 C12H7N2+ 1 179.0604 -1.25
179.073 C13H9N+ 1 179.073 0.5
180.0805 C13H10N+ 1 180.0808 -1.64
189.0699 C15H9+ 1 189.0699 0.12
190.0651 C14H8N+ 1 190.0651 -0.14
191.0733 C14H9N+ 1 191.073 1.62
191.0853 C15H11+ 1 191.0855 -1.03
192.0809 C14H10N+ 1 192.0808 0.65
193.0883 C14H11N+ 1 193.0886 -1.4
202.0776 C16H10+ 1 202.0777 -0.36
203.0732 C15H9N+ 1 203.073 1.42
204.0805 C15H10N+ 1 204.0808 -1.55
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
50.015 611013.5 8
51.0229 1121056.1 15
53.0022 873379.4 11
53.0385 594409.4 8
53.9974 306703.2 4
55.0178 298084.1 4
58.0287 37400052 513
61.0072 1557009.6 21
62.0151 4710905 64
63.0229 51074444 701
64.0182 4953779 68
64.0306 734886.1 10
65.0385 5977403 82
66.0338 343039.7 4
66.0464 379045.8 5
67.9892 162697.1 2
74.0149 76086.8 1
75.0228 658480.2 9
76.0181 334852.9 4
76.0307 277007.3 3
77.0384 868958.7 11
78.0464 107674.7 1
79.0178 103286.4 1
79.0542 529118.9 7
81.0334 469206.1 6
87.0103 100201.2 1
88.0182 1277072.9 17
88.0306 150734.9 2
89.0385 72721776 999
90.0338 5485264.5 75
90.0464 4085974 56
91.0542 2271299.8 31
94.0413 80128 1
95.0491 1581060.5 21
101.0387 80680.9 1
102.0463 139854.8 1
103.0416 93426.9 1
103.0543 125686.7 1
104.0493 644863.2 8
105.0447 999150.3 13
107.049 287242.8 3
108.0441 81986.9 1
114.0337 372496.7 5
115.0416 117143.7 1
115.0541 689545.6 9
116.0494 5054185.5 69
117.0573 1141240.4 15
118.0653 105318.3 1
126.0464 89215.8 1
127.054 75954.3 1
128.0495 261495.5 3
128.062 292528 4
129.0448 208806.2 2
130.0652 93019.6 1
134.0599 121991.1 1
139.054 471515.4 6
140.0494 474704.9 6
141.07 84508.3 1
146.0598 77947.2 1
150.0464 531491.9 7
151.0542 305790.4 4
152.062 2439254.8 33
153.0696 309891.5 4
155.0603 117792.3 1
163.054 417031.8 5
164.0619 539320.1 7
165.0699 2777322.2 38
166.0653 96877.9 1
167.0729 284431.3 3
169.0645 921051.1 12
176.062 1226453.9 16
177.0572 292685.8 4
177.0699 579697.8 7
178.0652 132023.4 1
178.0777 1301397.2 17
179.0601 434450.1 5
179.073 95831.4 1
180.0805 439954.2 6
189.0699 494663.3 6
190.0651 492301.1 6
191.0733 606575.3 8
191.0853 77067 1
192.0809 151274.8 2
193.0883 146714.6 2
202.0776 81295.3 1
203.0732 74461.7 1
204.0805 303430 4
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