ACCESSION: MSBNK-Athens_Univ-AU259701
RECORD_TITLE: Dimoxystrobin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2597

CH$NAME: Dimoxystrobin
CH$NAME: Benzeneacetamide, 2-((2,5-dimethylphenoxy)methyl)-alpha-(methoxyimino)-N-methyl-, (alphaE)-
CH$NAME: (2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₂N₂O₃
CH$EXACT_MASS: 326.1630426
CH$SMILES: CNC(=O)C(=N\OC)\C1=CC=CC=C1COC1=CC(C)=CC=C1C
CH$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)/b21-18+
CH$LINK: CAS 149961-52-4
CH$LINK: CHEBI 83218
CH$LINK: PUBCHEM CID:10936292
CH$LINK: INCHIKEY WXUZAHCNPWONDH-DYTRJAOYSA-N
CH$LINK: CHEMSPIDER 9111528
CH$LINK: COMPTOX DTXSID3057981

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.696 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 327.171
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1703
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0a4i-0091000000-36ea826bf14fe870d46e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0489 C8H6N+ 2 116.0495 -4.54
  205.0979 C11H13N2O2+ 2 205.0972 3.71
  206.0998 C15H12N+ 1 206.0964 16.4
  207.103 C14[13]CH12N+ 1 207.1003 12.68
  210.127 C15H16N+ 2 210.1277 -3.64
  238.1223 C16H16NO+ 1 238.1226 -1.51
  239.1255 C15[13]CH16NO+ 1 239.1265 -4.43
  280.1331 C18H18NO2+ 1 280.1332 -0.26
  281.136 C17[13]CH18NO2+ 1 281.1371 -3.92
  327.1707 C19H23N2O3+ 1 327.1703 1.11
  328.1736 C18[13]CH23N2O3+ 1 328.1742 -2.03
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  116.0489 130148 51
  205.0979 2517392 999
  206.0998 666376 264
  207.103 35892 14
  210.127 16532 6
  238.1223 446188 177
  239.1255 67452 26
  280.1331 83276 33
  281.136 17280 6
  327.1707 472900 187
  328.1736 88352 35
//