ACCESSION: MSBNK-Athens_Univ-AU258404
RECORD_TITLE: Picoxystrobin; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.560 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$FOCUSED_ION: BASE_PEAK 317.1645
MS$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$SPLASH: splash10-0002-0900000000-87fc9d967e15cbc53834
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0539 C9H7+ 3 115.0542 -2.79
  116.0578 C8[13]CH7+ 1 116.0581 -2.64
  117.0694 C9H9+ 3 117.0699 -4.14
  118.073 C8[13]CH9+ 1 118.0738 -7.01
  128.0611 C10H8+ 2 128.0621 -7.7
  129.0689 C10H9+ 2 129.0699 -7.84
  130.0406 C9H6O+ 3 130.0413 -5.86
  131.0478 C9H7O+ 2 131.0491 -10.56
  131.0847 C10H11+ 3 131.0855 -6.63
  145.0643 C10H9O+ 3 145.0648 -3.12
  146.0686 C9[13]CH9O+ 1 146.0687 -0.98
  147.0773 C10H11O+ 1 147.0804 -21.39
  173.0585 C11H9O2+ 4 173.0597 -6.83
  177.09 C11H13O2+ 4 177.091 -5.7
  205.0853 C12H13O3+ 6 205.0859 -3.08
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  115.0539 203232 83
  116.0578 23972 9
  117.0694 171572 70
  118.073 20460 8
  128.0611 12636 5
  129.0689 18048 7
  130.0406 85596 35
  131.0478 44868 18
  131.0847 19032 7
  145.0643 2430060 999
  146.0686 367424 151
  147.0773 32736 13
  173.0585 55192 22
  177.09 85056 34
  205.0853 65664 26
//