ACCESSION: MSBNK-BAFG-CSL2311109176
RECORD_TITLE: Trifloxystrobin acid; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-002k-9300000000-6784c1ab5e7d4fa4f86a
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  51.0137 1.9 25
  57.0237 1.2 16
  65.0464 2.2 30
  69.0028 5.9 80
  73.0142 1.4 19
  74.0214 16.8 229
  75.0289 51.1 697
  77.0433 2.6 35
  81.0187 1.9 25
  88.0236 1.3 17
  89.0432 73.2 999
  90.0505 14 191
  91.0553 1 13
  95.0329 52.2 712
  99.0065 6.1 83
  104.0516 2 27
  105.0169 1.1 15
  109.0479 0.9 12
  114.0342 0.9 12
  116.0509 20.4 278
  117.0594 6.3 85
  119.0109 5 68
  123.0367 2.4 32
  125.0214 19.6 267
  145.0268 34.1 465
  172.0388 1.3 17
//