ACCESSION: MSBNK-BAFG-CSL23111018238
RECORD_TITLE: Picoxystrobin; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Picoxystrobin
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₈H₁₆F₃NO₄
CH$EXACT_MASS: 367.1031
CH$SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC
CH$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
CH$LINK: CAS 117428-22-5
CH$LINK: INCHIKEY IBSNKSODLGJUMQ-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.935 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 368.1104
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00kb-0900000000-d10b0317b77d1a655c69
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  91.0541 67.2 90
  102.0465 97.8 131
  103.0539 37.6 50
  115.0544 359.1 483
  116.0616 12.2 16
  117.07 328.4 442
  128.062 10.9 14
  129.0707 8.7 11
  130.0414 104.3 140
  131.0488 35.9 48
  145.065 742 999
  146.0731 49.6 66
  147.0815 10.9 14
//