ACCESSION: MSBNK-Athens_Univ-AU258406
RECORD_TITLE: Picoxystrobin; LC-ESI-QTOF; MS2; CE: Ramp 23.0-34.4 eV; R=35000; [M+H]+
DATE: 2019.05.31
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.0-34.4 eV
AC$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 10.586 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$SPLASH: splash10-0002-0910000000-c60b212a477af91daabf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0539 C9H7+ 3 115.0542 -2.9
  117.0697 C9H9+ 3 117.0699 -1.53
  129.069 C10H9+ 3 129.0699 -6.54
  130.0404 C9H6O+ 3 130.0413 -7.14
  131.0485 C9H7O+ 3 131.0491 -5.25
  131.0848 C10H11+ 3 131.0855 -5.35
  145.0643 C10H9O+ 3 145.0648 -3.44
  146.0679 C9[13]CH9O+ 1 146.0687 -5.51
  147.0756 C8[13]C2H9O+ 1 147.072 23.89
  173.0589 C11H9O2+ 4 173.0597 -4.84
  177.0904 C9H12F3+ 4 177.0886 10.22
  178.0934 C8[13]CH12F3+ 1 178.0925 5.09
  205.0855 C12H13O3+ 6 205.0859 -1.92
  206.0886 C11[13]CH13O3+ 1 206.0898 -5.74
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  115.0539 35484 26
  117.0697 49908 37
  129.069 6676 5
  130.0404 13288 10
  131.0485 7636 5
  131.0848 8568 6
  145.0643 1319776 999
  146.0679 155792 117
  147.0756 9196 6
  173.0589 34632 26
  177.0904 53424 40
  178.0934 6760 5
  205.0855 185200 140
  206.0886 31360 23
//