ACCESSION: MSBNK-BAFG-CSL23111018234
RECORD_TITLE: Picoxystrobin; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0ufr-9200000000-73f189db69262d7ff0ec
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  37.0073 3.2 48
  38.015 2 30
  39.0231 12 180
  49.0074 3.2 48
  50.0157 37.3 561
  51.0232 32.7 491
  52.0307 7 105
  59.9993 1.4 21
  61.0073 4.9 73
  62.0151 8.8 132
  63.0232 18.5 278
  65.0384 11.4 171
  73.0075 3.6 54
  74.0155 28.6 430
  75.023 8.4 126
  76.0308 58.4 878
  77.0389 54.9 825
  78.0461 2.7 40
  85.0066 2 30
  86.0148 4.1 61
  87.0222 5.8 87
  89.0385 10.9 163
  91.0534 6.6 99
  101.0378 1.5 22
  102.0464 66.4 999
  103.0532 6.8 102
  115.0541 10.1 151
  127.0537 1.1 16
  128.0604 1.1 16
//