ACCESSION: MSBNK-Eawag-EQ359804
RECORD_TITLE: Dimoxystrobin; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-066r-5900000000-ff6a36d3d892ee67ed3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0287 C2H4NO+ 1 58.0287 -0.35
63.0228 C5H3+ 1 63.0229 -1.37
89.0385 C7H5+ 1 89.0386 -0.64
90.0339 C6H4N+ 1 90.0338 0.27
91.0542 C7H7+ 1 91.0542 -0.73
93.0698 C7H9+ 1 93.0699 -0.72
116.0494 C8H6N+ 1 116.0495 -0.57
117.0572 C8H7N+ 1 117.0573 -0.77
118.065 C8H8N+ 1 118.0651 -1.06
119.0365 C7H5NO+ 1 119.0366 -0.63
121.0648 C8H9O+ 1 121.0648 -0.18
122.0726 C8H10O+ 1 122.0726 -0.46
123.0803 C8H11O+ 1 123.0804 -0.99
132.0446 C8H6NO+ 1 132.0444 1.29
133.0522 C8H7NO+ 1 133.0522 -0.34
134.06 C8H8NO+ 1 134.06 -0.38
135.0804 C9H11O+ 1 135.0804 -0.45
144.0443 C9H6NO+ 1 144.0444 -0.77
145.076 C9H9N2+ 1 145.076 -0.24
146.0599 C9H8NO+ 1 146.06 -0.69
146.0838 C9H10N2+ 1 146.0838 -0.68
148.0756 C9H10NO+ 1 148.0757 -0.88
149.047 C8H7NO2+ 1 149.0471 -0.6
160.0755 C10H10NO+ 1 160.0757 -0.94
161.0469 C9H7NO2+ 1 161.0471 -1.55
174.0785 C10H10N2O+ 1 174.0788 -1.35
178.0776 C14H10+ 1 178.0777 -0.4
179.0853 C14H11+ 1 179.0855 -1.21
180.0807 C13H10N+ 1 180.0808 -0.31
181.0882 C13H11N+ 1 181.0886 -2.38
182.0966 C13H12N+ 1 182.0964 0.96
193.0885 C14H11N+ 1 193.0886 -0.47
193.101 C15H13+ 1 193.1012 -0.86
194.0963 C14H12N+ 1 194.0964 -0.44
195.1042 C14H13N+ 1 195.1043 -0.21
196.112 C14H14N+ 1 196.1121 -0.34
205.0882 C15H11N+ 1 205.0886 -2.2
208.0757 C14H10NO+ 1 208.0757 0.05
208.112 C15H14N+ 1 208.1121 -0.51
210.1277 C15H16N+ 1 210.1277 -0.17
220.1119 C16H14N+ 1 220.1121 -0.71
221.0959 C16H13O+ 1 221.0961 -1
221.1196 C16H15N+ 1 221.1199 -1.36
222.0913 C15H12NO+ 1 222.0913 -0.18
222.1034 C16H14O+ 1 222.1039 -2.28
223.0992 C15H13NO+ 1 223.0992 0.02
236.1066 C16H14NO+ 1 236.107 -1.7
238.1223 C16H16NO+ 1 238.1226 -1.35
249.0911 C17H13O2+ 1 249.091 0.22
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
58.0287 168336192 683
63.0228 422372.5 1
89.0385 12703754 51
90.0339 317454.3 1
91.0542 2484852 10
93.0698 354101.1 1
116.0494 245912480 999
117.0572 10138185 41
118.065 2752108.8 11
119.0365 478020.1 1
121.0648 1696577.5 6
122.0726 770494.8 3
123.0803 327363.9 1
132.0446 317407 1
133.0522 396031.7 1
134.06 13171258 53
135.0804 1623371.5 6
144.0443 446076.8 1
145.076 1628281.1 6
146.0599 607846.1 2
146.0838 351658.4 1
148.0756 2430520.2 9
149.047 547953.1 2
160.0755 320453.7 1
161.0469 606177.5 2
174.0785 317427 1
178.0776 2519399.8 10
179.0853 325911.1 1
180.0807 3367346.2 13
181.0882 600434.4 2
182.0966 567921.3 2
193.0885 315673.6 1
193.101 1819903.9 7
194.0963 1869816.6 7
195.1042 3558078.8 14
196.112 388682.7 1
205.0882 318270.1 1
208.0757 603676.2 2
208.112 467828.7 1
210.1277 339147.9 1
220.1119 487936.6 1
221.0959 966842.6 3
221.1196 307998.6 1
222.0913 570935.6 2
222.1034 922055.6 3
223.0992 10449492 42
236.1066 353644.5 1
238.1223 319308.4 1
249.0911 361069.5 1
//
