ACCESSION: MSBNK-Eawag-EQ359809
RECORD_TITLE: Dimoxystrobin; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-03di-9000000000-12672c79943ae0b5015a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
51.0229 C4H3+ 1 51.0229 0.26
53.0022 C3HO+ 1 53.0022 -0.02
53.0386 C4H5+ 1 53.0386 -0.12
53.9974 C2NO+ 1 53.9974 0
55.0179 C3H3O+ 1 55.0178 0.52
58.0287 C2H4NO+ 1 58.0287 -0.18
61.0072 C5H+ 1 61.0073 -0.6
62.0151 C5H2+ 1 62.0151 -0.19
63.0229 C5H3+ 1 63.0229 -0.42
64.0181 C4H2N+ 1 64.0182 -0.55
64.0307 C5H4+ 1 64.0308 -0.49
65.0386 C5H5+ 1 65.0386 -0.41
66.0338 C4H4N+ 1 66.0338 0.22
66.0463 C5H6+ 1 66.0464 -1.54
67.9893 C3O2+ 1 67.9893 -0.01
74.0151 C6H2+ 1 74.0151 -0.56
75.0228 C6H3+ 1 75.0229 -1.29
76.0181 C5H2N+ 1 76.0182 -1.39
76.0307 C6H4+ 1 76.0308 -0.68
77.0385 C6H5+ 1 77.0386 -0.86
78.0464 C6H6+ 1 78.0464 0.24
79.0178 C5H3O+ 1 79.0178 -0.52
79.0542 C6H7+ 1 79.0542 -0.59
81.0335 C5H5O+ 1 81.0335 0.11
87.0103 C6HN+ 1 87.0104 -0.12
87.0227 C7H3+ 1 87.0229 -2.26
88.0182 C6H2N+ 1 88.0182 0.05
88.0306 C7H4+ 1 88.0308 -1.84
89.0385 C7H5+ 1 89.0386 -0.52
90.0338 C6H4N+ 1 90.0338 -0.51
90.0464 C7H6+ 1 90.0464 -0.35
91.0542 C7H7+ 1 91.0542 -0.73
95.0491 C6H7O+ 1 95.0491 -0.54
102.0463 C8H6+ 1 102.0464 -1
103.0542 C8H7+ 1 103.0542 -0.06
104.0494 C7H6N+ 1 104.0495 -0.82
105.0447 C6H5N2+ 1 105.0447 -0.23
114.0338 C8H4N+ 1 114.0338 0.13
115.0541 C9H7+ 1 115.0542 -1.01
116.0494 C8H6N+ 1 116.0495 -1
117.0572 C8H7N+ 1 117.0573 -0.77
119.0489 C8H7O+ 1 119.0491 -2.03
126.0463 C10H6+ 1 126.0464 -0.49
127.0541 C10H7+ 1 127.0542 -1
128.0495 C9H6N+ 1 128.0495 0.11
128.0619 C10H8+ 1 128.0621 -0.95
129.0446 C8H5N2+ 1 129.0447 -0.73
139.0542 C11H7+ 1 139.0542 -0.41
140.0493 C10H6N+ 1 140.0495 -1.18
150.0464 C12H6+ 1 150.0464 -0.08
151.054 C12H7+ 1 151.0542 -1.43
152.062 C12H8+ 1 152.0621 -0.08
155.0603 C10H7N2+ 1 155.0604 -0.42
163.0541 C13H7+ 1 163.0542 -1.02
164.0619 C13H8+ 1 164.0621 -0.68
165.0699 C13H9+ 1 165.0699 0.08
166.0651 C12H8N+ 1 166.0651 -0.09
167.0731 C12H9N+ 1 167.073 0.95
169.0646 C12H9O+ 1 169.0648 -0.95
176.062 C14H8+ 1 176.0621 -0.29
177.0573 C13H7N+ 1 177.0573 -0.06
177.0697 C14H9+ 1 177.0699 -1.11
178.0776 C14H10+ 1 178.0777 -0.57
179.0604 C12H7N2+ 1 179.0604 0.09
180.0811 C13H10N+ 1 180.0808 1.63
189.0699 C15H9+ 1 189.0699 0.02
190.0651 C14H8N+ 1 190.0651 0.02
191.073 C14H9N+ 1 191.073 0.05
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
50.0151 1683825.6 28
51.0229 2353439 39
53.0022 1461291.2 24
53.0386 464291.2 7
53.9974 431902.1 7
55.0179 481558.9 8
58.0287 16695280 279
61.0072 3409078.5 57
62.0151 10821546 181
63.0229 59676392 999
64.0181 8017628 134
64.0307 774794.8 12
65.0386 4108055 68
66.0338 130210.7 2
66.0463 257550.7 4
67.9893 112681.3 1
74.0151 418526.7 7
75.0228 935777.7 15
76.0181 499781.6 8
76.0307 331477.3 5
77.0385 873891.9 14
78.0464 345545.1 5
79.0178 158404.6 2
79.0542 127781.4 2
81.0335 369127.1 6
87.0103 135927.1 2
87.0227 186412.9 3
88.0182 1411746.8 23
88.0306 121501.2 2
89.0385 34085608 570
90.0338 2506188.8 41
90.0464 1645337 27
91.0542 965589.1 16
95.0491 1504283.8 25
102.0463 333137.6 5
103.0542 107578.4 1
104.0494 153520.4 2
105.0447 926977.5 15
114.0338 340008.9 5
115.0541 840057.2 14
116.0494 1081042 18
117.0572 464624.7 7
119.0489 74220 1
126.0463 335731.1 5
127.0541 98959.7 1
128.0495 80459.5 1
128.0619 335740.8 5
129.0446 84305.1 1
139.0542 1029056.8 17
140.0493 336712.2 5
150.0464 903652.6 15
151.054 337809.7 5
152.062 1752432 29
155.0603 108913 1
163.0541 1292237 21
164.0619 499254 8
165.0699 1251213.6 20
166.0651 262245.1 4
167.0731 129792.3 2
169.0646 1026260 17
176.062 1117330.8 18
177.0573 79048.1 1
177.0697 120619.1 2
178.0776 480321.5 8
179.0604 324489.8 5
180.0811 106843 1
189.0699 313146.3 5
190.0651 308648.6 5
191.073 293399.6 4
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