MassBank Record: MSBNK-Eawag-EQ359801
ACCESSION: MSBNK-Eawag-EQ359801
RECORD_TITLE: Dimoxystrobin; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0a4i-0090000000-91645b5f75f6de92a6d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0286 C2H4NO+ 1 58.0287 -2.42
116.0494 C8H6N+ 1 116.0495 -0.48
118.065 C8H8N+ 1 118.0651 -0.98
121.0646 C8H9O+ 1 121.0648 -1.33
134.06 C8H8NO+ 1 134.06 0.07
148.0758 C9H10NO+ 1 148.0757 0.47
182.0964 C13H12N+ 1 182.0964 -0.42
196.1124 C14H14N+ 1 196.1121 1.6
205.0972 C11H13N2O2+ 1 205.0972 0.03
207.1126 C11H15N2O2+ 1 207.1128 -1.18
210.1276 C15H16N+ 1 210.1277 -0.46
223.0988 C15H13NO+ 1 223.0992 -1.46
238.1226 C16H16NO+ 1 238.1226 0
249.0907 C17H13O2+ 1 249.091 -1.35
280.1332 C18H18NO2+ 1 280.1332 -0.09
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
58.0286 15600926 33
116.0494 56146672 121
118.065 497336.3 1
121.0646 898261.1 1
134.06 2135077.5 4
148.0758 846899 1
182.0964 897170.3 1
196.1124 504148.7 1
205.0972 463151232 999
207.1126 1265827.4 2
210.1276 4096817.5 8
223.0988 1869810.6 4
238.1226 76914544 165
249.0907 483851.2 1
280.1332 20261612 43
//