ACCESSION: MSBNK-BAFG-CSL2311109435
RECORD_TITLE: Trifloxystrobin; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0002-8900000000-056ff852a4ff07b1a936
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  51.0146 6.6 13
  57.022 5.2 10
  65.0457 25.6 52
  69.0013 14.3 29
  74.021 47.5 97
  75.0273 202.1 414
  77.0436 58.5 120
  78.051 9.6 19
  81.0178 9.3 19
  89.0426 263.5 540
  90.0496 82.4 169
  91.0577 71.4 146
  95.0318 337.4 692
  99.0066 19.3 39
  103.0565 45 92
  104.0579 12.8 26
  114.0333 6.7 13
  115.044 16.1 33
  116.0509 182 373
  117.0587 50.9 104
  118.0662 59.1 121
  119.0112 27.1 55
  123.0364 12.7 26
  125.0212 135.1 277
  130.0663 117.7 241
  131.0737 52.7 108
  132.0456 5.4 11
  145.0265 486.8 999
  146.0615 54.4 111
//