ACCESSION: MSBNK-BAFG-CSL2311109437
RECORD_TITLE: Trifloxystrobin; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-004r-9200000000-fa3df2f059811ec8e662
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  51.0334 17.2 62
  57.0234 7.1 25
  59.0216 3.3 11
  65.0465 26.5 95
  69.0014 27.3 98
  73.0132 6.9 24
  74.0216 103.7 373
  75.0278 253.7 914
  76.0358 3.6 12
  77.0442 69.4 250
  78.052 8.9 32
  81.0182 7.8 28
  88.0327 6.8 24
  89.0429 277 999
  90.0495 43.5 156
  91.058 38 137
  95.0328 128.6 463
  99.0072 24 86
  102.0466 4.3 15
  103.0565 34.3 123
  104.0537 5.9 21
  105.0154 3.4 12
  114.0353 7.5 27
  115.0417 4.1 14
  116.0516 68.3 246
  117.0591 20.8 75
  118.0672 18.7 67
  119.0119 11.3 40
  123.0383 4.9 17
  125.0213 45.1 162
  128.0513 2.9 10
  130.067 40.5 146
  131.0742 6 21
  145.0278 42.5 153
//