ACCESSION: MSBNK-BAFG-CSL2311109174
RECORD_TITLE: Trifloxystrobin acid; 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$NAME: Trifloxystrobin acid
CH$COMPOUND_CLASS: Metabolite; Fungicide; Transformation_product
CH$FORMULA: C₁₉H₁₇F₃N₂O₄
CH$EXACT_MASS: 394.114
CH$SMILES: FC(F)(F)c1cccc(c1)C(\C)=N\OCc2ccccc2C(=N\O)\C(=O)OC
CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)24-28-11-14-6-3-4-9-16(14)17(23-26)18(25)27-2/h3-10,26H,11H2,1-2H3/b23-17-,24-12+
CH$LINK: CAS 252913-85-2
CH$LINK: INCHIKEY VGRRRBZVQNKSFY-PDZARDPFSA-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 13.286 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 395.1213
MS$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$SPLASH: splash10-004s-9200000000-3a5a8a4f1aa4f0525a0a
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  51.0147 2.4 38
  51.0319 1 16
  57.0249 1.3 20
  65.0468 1.9 30
  69.0018 6.3 101
  69.0232 0.9 14
  73.0155 1 16
  74.0216 18.3 294
  75.029 51.2 824
  77.0442 2.9 46
  81.0193 1.5 24
  88.0224 1.2 19
  89.0433 62 999
  90.05 12.4 199
  91.0581 0.8 12
  92.9979 0.8 12
  95.0117 1 16
  95.0326 34.8 560
  99.0071 5.5 88
  104.0526 1.3 20
  105.0153 1 16
  109.0474 1 16
  116.0512 13.8 222
  117.0583 2.4 38
  119.0139 2.9 46
  123.0379 1.6 25
  125.0223 11.1 178
  145.0268 15.6 251
//