ACCESSION: MSBNK-Athens_Univ-AU258405
RECORD_TITLE: Picoxystrobin; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.551 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$FOCUSED_ION: BASE_PEAK 317.1653
MS$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$SPLASH: splash10-0002-0900000000-b81fe23fc2879a48eeb0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0539 C9H7+ 3 115.0542 -2.68
  116.0579 C8[13]CH7+ 1 116.0581 -1.99
  117.0693 C9H9+ 3 117.0699 -4.54
  118.0728 C8[13]CH9+ 1 118.0738 -8.71
  128.0611 C10H8+ 2 128.0621 -7.62
  129.0683 C10H9+ 2 129.0699 -12.46
  130.0406 C9H6O+ 3 130.0413 -5.36
  131.0477 C9H7O+ 2 131.0491 -10.65
  131.0847 C10H11+ 3 131.0855 -6.34
  132.0531 C8[13]CH7O+ 1 132.053 0.46
  145.064 C10H9O+ 3 145.0648 -5.58
  146.0694 C9[13]CH9O+ 1 146.0687 4.94
  147.0772 C10H11O+ 1 147.0804 -22.07
  173.0585 C9H8F3+ 4 173.0573 6.95
  177.09 C11H13O2+ 4 177.091 -5.95
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  115.0539 393468 222
  116.0579 44848 25
  117.0693 255464 144
  118.0728 27792 15
  128.0611 24396 13
  129.0683 18912 10
  130.0406 228736 129
  131.0477 93784 52
  131.0847 10888 6
  132.0531 10592 5
  145.064 1768400 999
  146.0694 223808 126
  147.0772 28288 15
  173.0585 19576 11
  177.09 21568 12
//