ACCESSION: MSBNK-Athens_Univ-AU258403
RECORD_TITLE: Picoxystrobin; LC-ESI-QTOF; MS2; CE: 30 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 2584

CH$NAME: Picoxystrobin
CH$NAME: methyl (E)-3-methoxy-2-[2-[[6-(trifluoromethyl)pyridin-2-yl]oxymethyl]phenyl]prop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₆F₃NO₄
CH$EXACT_MASS: 367.1031427
CH$SMILES: CO\C=C(\C(=O)OC)C1=CC=CC=C1COC1=CC=CC(=N1)C(F)(F)F
CH$IUPAC: InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3/b14-11+
CH$LINK: CAS 117428-22-5
CH$LINK: CHEBI 83197
CH$LINK: PUBCHEM CID:11285653
CH$LINK: INCHIKEY IBSNKSODLGJUMQ-SDNWHVSQSA-N
CH$LINK: CHEMSPIDER 9460644
CH$LINK: COMPTOX DTXSID9047542

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 10.584 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$FOCUSED_ION: BASE_PEAK 317.1647
MS$FOCUSED_ION: PRECURSOR_M/Z 368.1104
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$SPLASH: splash10-0002-0900000000-13dbd0718c7f733d1960
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0531 C9H7+ 2 115.0542 -9.57
  117.0688 C9H9+ 2 117.0699 -9.36
  130.0397 C9H6O+ 2 130.0413 -12.76
  145.0635 C10H9O+ 3 145.0648 -8.9
  146.0671 C9[13]CH9O+ 1 146.0687 -11.09
  147.0711 C8[13]C2H9O+ 1 147.072 -6.34
  173.0578 C9H8F3+ 4 173.0573 3.13
  177.0894 C9H12F3+ 4 177.0886 4.94
  205.0845 C10H12F3O+ 5 205.0835 4.84
  206.0876 C9[13]CH12F3O+ 1 206.0874 0.87
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  115.0531 41648 21
  117.0688 39312 19
  130.0397 17208 8
  145.0635 1980280 999
  146.0671 199788 100
  147.0711 13048 6
  173.0578 45732 23
  177.0894 73444 37
  205.0845 163668 82
  206.0876 20436 10
//