ACCESSION: MSBNK-Athens_Univ-AU259702
RECORD_TITLE: Dimoxystrobin; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 10.717 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$FOCUSED_ION: BASE_PEAK 327.1711
MS$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$SPLASH: splash10-0a4i-0390000000-98bfc617f883cd7a8fee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0491 C8H6N+ 2 116.0495 -3.48
  117.0524 C7[13]CH6N+ 1 117.0534 -8.58
  148.0744 C9H10NO+ 1 148.0757 -8.9
  193.0989 C10H13N2O2+ 2 193.0972 9.01
  205.0968 C11H13N2O2+ 2 205.0972 -1.68
  206.0999 C10[13]CH13N2O2+ 1 206.1011 -5.86
  207.1028 C9[13]C2H13N2O2+ 1 207.1044 -7.6
  210.1268 C15H16N+ 2 210.1277 -4.41
  223.0986 C15H13NO+ 1 223.0992 -2.45
  238.1223 C16H16NO+ 1 238.1226 -1.42
  239.1252 C15[13]CH16NO+ 1 239.1265 -5.47
  280.1326 C18H18NO2+ 1 280.1332 -2.22
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  116.0491 879276 371
  117.0524 82292 34
  148.0744 20056 8
  193.0989 12232 5
  205.0968 2364764 999
  206.0999 251248 106
  207.1028 16388 6
  210.1268 37940 16
  223.0986 54888 23
  238.1223 183400 77
  239.1252 28764 12
  280.1326 13608 5
//