ACCESSION: MSBNK-BAFG-CSL2311109434
RECORD_TITLE: Trifloxystrobin; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-004s-9300000000-a81fb0dbb727dffefb54
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  57.0226 6.6 18
  65.0461 28.1 78
  69.0015 23 64
  73.0129 6.5 18
  74.0213 84.7 236
  75.0276 254 708
  77.0439 69.1 192
  78.0516 7.8 21
  81.0187 9.1 25
  89.0428 357.9 999
  90.05 51.7 144
  91.0583 49.5 138
  95.0326 191.6 534
  99.007 23.5 65
  102.0476 3.8 10
  103.057 37.7 105
  104.0557 8.3 23
  114.035 7.5 20
  115.0452 6.7 18
  116.0514 100.3 279
  117.0595 27.3 76
  118.0669 29.5 82
  119.0121 15.4 42
  123.0369 7.5 20
  125.0215 71 198
  130.0668 65.7 183
  131.0742 14 39
  145.0273 98.7 275
//
