ACCESSION: MSBNK-BAFG-CSL2311109445
RECORD_TITLE: Trifloxystrobin; LC-ESI-QTOF; MS2; 70 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$NAME: Trifloxystrobin
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₂₀H₁₉F₃N₂O₄
CH$EXACT_MASS: 408.1297
CH$SMILES: CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F
CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3
CH$LINK: CAS 141517-21-7
CH$LINK: INCHIKEY ONCZDRURRATYFI-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 15.037 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 409.137
MS$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$SPLASH: splash10-00kk-1900000000-01ceda06760b248ccaa6
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  65.0455 8.3 11
  74.0207 9.1 12
  75.0281 23.4 32
  77.0444 21.2 29
  79.0592 8.3 11
  89.0428 141.6 198
  90.05 49.7 69
  91.0578 85.8 120
  95.0322 115.8 162
  103.0569 20.6 28
  104.0625 14.4 20
  105.0719 17.5 24
  115.0445 22.7 31
  116.0509 311.3 435
  117.0587 105 146
  118.0662 104.5 146
  119.0495 14.1 19
  125.0211 61.1 85
  130.0665 167.8 234
  131.0739 241.8 338
  132.0815 47.6 66
  143.0377 12.4 17
  145.0262 713.7 999
  146.0617 37.4 52
  173.0328 64.2 89
  186.0529 317.5 444
//