ACCESSION: MSBNK-Eawag-EQ359807
RECORD_TITLE: Dimoxystrobin; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-052r-9100000000-4b5e422698d0e40990fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
53.0022 C3HO+ 1 53.0022 -0.59
53.0385 C4H5+ 1 53.0386 -0.69
58.0287 C2H4NO+ 1 58.0287 -0.52
61.0072 C5H+ 1 61.0073 -1.42
62.015 C5H2+ 1 62.0151 -1.15
63.0229 C5H3+ 1 63.0229 -0.42
64.0181 C4H2N+ 1 64.0182 -0.55
65.0385 C5H5+ 1 65.0386 -0.72
66.0337 C4H4N+ 1 66.0338 -1.6
66.0463 C5H6+ 1 66.0464 -1.24
77.0385 C6H5+ 1 77.0386 -1.25
78.0464 C6H6+ 1 78.0464 -0.53
79.0541 C6H7+ 1 79.0542 -1.73
81.0336 C5H5O+ 1 81.0335 0.73
88.0181 C6H2N+ 1 88.0182 -0.63
88.0306 C7H4+ 1 88.0308 -1.61
89.0385 C7H5+ 1 89.0386 -0.75
90.0338 C6H4N+ 1 90.0338 -0.39
90.0464 C7H6+ 1 90.0464 -0.46
91.0542 C7H7+ 1 91.0542 -0.62
95.0491 C6H7O+ 1 95.0491 -0.33
103.0541 C8H7+ 1 103.0542 -0.94
104.0493 C7H6N+ 1 104.0495 -1.59
105.0446 C6H5N2+ 1 105.0447 -0.9
107.049 C7H7O+ 1 107.0491 -0.95
114.0337 C8H4N+ 1 114.0338 -1.01
115.0415 C8H5N+ 1 115.0417 -1.48
115.0541 C9H7+ 1 115.0542 -1.01
116.0494 C8H6N+ 1 116.0495 -0.39
117.0572 C8H7N+ 1 117.0573 -0.77
118.0651 C8H8N+ 1 118.0651 -0.56
128.0496 C9H6N+ 1 128.0495 0.74
130.0651 C9H8N+ 1 130.0651 -0.04
132.0444 C8H6NO+ 1 132.0444 0.38
134.06 C8H8NO+ 1 134.06 0.07
139.054 C11H7+ 1 139.0542 -1.49
141.0699 C11H9+ 1 141.0699 0.45
145.0759 C9H9N2+ 1 145.076 -0.93
146.0602 C9H8NO+ 1 146.06 1.09
152.062 C12H8+ 1 152.0621 -0.41
153.0697 C12H9+ 1 153.0699 -0.89
165.0699 C13H9+ 1 165.0699 -0.16
167.0729 C12H9N+ 1 167.073 -0.06
167.0855 C13H11+ 1 167.0855 -0.1
169.0648 C12H9O+ 1 169.0648 0.05
176.062 C14H8+ 1 176.0621 -0.18
177.0695 C14H9+ 1 177.0699 -2.07
178.0654 C13H8N+ 1 178.0651 1.32
178.0776 C14H10+ 1 178.0777 -0.46
179.0851 C14H11+ 1 179.0855 -2.33
180.0807 C13H10N+ 1 180.0808 -0.53
189.0699 C15H9+ 1 189.0699 0.02
190.0649 C14H8N+ 1 190.0651 -1.45
191.0727 C14H9N+ 1 191.073 -1.47
191.0854 C15H11+ 1 191.0855 -0.56
192.0808 C14H10N+ 1 192.0808 0.13
193.0887 C14H11N+ 1 193.0886 0.67
194.0964 C14H12N+ 1 194.0964 -0.03
202.0776 C16H10+ 1 202.0777 -0.36
204.0805 C15H10N+ 1 204.0808 -1.3
220.0755 C15H10NO+ 1 220.0757 -0.68
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
50.0151 351788.7 2
53.0022 417713.4 2
53.0385 283129.5 2
58.0287 84942688 602
61.0072 286096.6 2
62.015 1300620.8 9
63.0229 31186478 221
64.0181 1737155.6 12
65.0385 7145676.5 50
66.0337 306290.8 2
66.0463 991748.8 7
77.0385 942079.7 6
78.0464 386567.2 2
79.0541 999018 7
81.0336 536734.5 3
88.0181 946186.1 6
88.0306 310957.8 2
89.0385 140874496 999
90.0338 8926124 63
90.0464 8309481 58
91.0542 3634085.8 25
95.0491 1477827 10
103.0541 432584.2 3
104.0493 801317.6 5
105.0446 786982.6 5
107.049 444663.8 3
114.0337 305600.3 2
115.0415 566422.8 4
115.0541 282607.5 2
116.0494 32290322 228
117.0572 4658380 33
118.0651 413556.9 2
128.0496 602905.6 4
130.0651 165156.8 1
132.0444 295444.8 2
134.06 1144372.1 8
139.054 179674.1 1
141.0699 159159.9 1
145.0759 165045.5 1
146.0602 513724.7 3
152.062 2400578.2 17
153.0697 656527 4
165.0699 3341105.8 23
167.0729 438799.3 3
167.0855 288877.9 2
169.0648 352008.7 2
176.062 693919.6 4
177.0695 782507.1 5
178.0654 169697.7 1
178.0776 3174718 22
179.0851 276905.9 1
180.0807 2682681.2 19
189.0699 526452.9 3
190.0649 355984.9 2
191.0727 676195.3 4
191.0854 169768.8 1
192.0808 832996.9 5
193.0887 958481.1 6
194.0964 750542.9 5
202.0776 449580.3 3
204.0805 692839.8 4
220.0755 378228.5 2
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