ACCESSION: MSBNK-Eawag-EQ359803
RECORD_TITLE: Dimoxystrobin; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-066r-4910000000-0e06d6f840dd9eeedba4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0287 C2H4NO+ 1 58.0287 -0.35
89.0385 C7H5+ 1 89.0386 -1.08
91.0542 C7H7+ 1 91.0542 0.04
116.0494 C8H6N+ 1 116.0495 -0.57
117.0571 C8H7N+ 1 117.0573 -1.29
118.065 C8H8N+ 1 118.0651 -1.06
121.0647 C8H9O+ 1 121.0648 -0.51
122.0726 C8H10O+ 1 122.0726 -0.38
123.0803 C8H11O+ 1 123.0804 -1.07
134.06 C8H8NO+ 1 134.06 -0.38
135.0803 C9H11O+ 1 135.0804 -1.05
145.0759 C9H9N2+ 1 145.076 -0.65
146.06 C9H8NO+ 1 146.06 -0.55
146.0837 C9H10N2+ 1 146.0838 -0.89
148.0756 C9H10NO+ 1 148.0757 -0.68
149.0471 C8H7NO2+ 1 149.0471 -0.27
160.0753 C10H10NO+ 1 160.0757 -2.19
161.0472 C9H7NO2+ 1 161.0471 0.44
174.0789 C10H10N2O+ 1 174.0788 0.89
178.0777 C14H10+ 1 178.0777 -0.23
180.081 C13H10N+ 1 180.0808 1.25
181.0882 C13H11N+ 1 181.0886 -2.05
182.0963 C13H12N+ 1 182.0964 -0.64
193.1012 C15H13+ 1 193.1012 0.22
194.0962 C14H12N+ 1 194.0964 -1.37
195.1042 C14H13N+ 1 195.1043 -0.31
196.112 C14H14N+ 1 196.1121 -0.49
205.0971 C11H13N2O2+ 1 205.0972 -0.12
208.1121 C15H14N+ 1 208.1121 -0.03
210.1277 C15H16N+ 1 210.1277 -0.03
220.1117 C16H14N+ 1 220.1121 -1.66
221.0961 C16H13O+ 1 221.0961 -0.1
221.1198 C16H15N+ 1 221.1199 -0.32
222.1038 C16H14O+ 1 222.1039 -0.34
223.0992 C15H13NO+ 1 223.0992 -0.02
236.1067 C16H14NO+ 1 236.107 -1.36
237.1145 C16H15NO+ 1 237.1148 -1.46
238.1226 C16H16NO+ 1 238.1226 -0.25
249.091 C17H13O2+ 1 249.091 0.02
252.1384 C17H18NO+ 1 252.1383 0.59
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
58.0287 160433936 562
89.0385 2476508 8
91.0542 924009.2 3
116.0494 284710336 999
117.0571 5577526 19
118.065 2698152 9
121.0647 2143431 7
122.0726 506344 1
123.0803 412405.7 1
134.06 13659642 47
135.0803 1764006 6
145.0759 1027229.9 3
146.06 532740.6 1
146.0837 783024.8 2
148.0756 4589747 16
149.0471 409981.5 1
160.0753 312628.8 1
161.0472 407387.5 1
174.0789 1075187.9 3
178.0777 822427.4 2
180.081 680036.2 2
181.0882 615550.7 2
182.0963 676476 2
193.1012 3389975.5 11
194.0962 506838.8 1
195.1042 4713255 16
196.112 1257223.5 4
205.0971 8340319 29
208.1121 464880.8 1
210.1277 2833043.5 9
220.1117 596055.2 2
221.0961 2199409.2 7
221.1198 448984 1
222.1038 1651509.4 5
223.0992 17740042 62
236.1067 315440 1
237.1145 391797.5 1
238.1226 3751620 13
249.091 864396.3 3
252.1384 945542.4 3
//
