ACCESSION: MSBNK-BAFG-CSL2311109183
RECORD_TITLE: Trifloxystrobin acid; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-0002-8900000000-d44ba687806043eac069
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  51.0153 1.6 15
  65.0462 1.4 13
  69.0022 1.7 16
  74.0216 6.3 59
  75.0289 27.2 257
  77.0445 2.1 19
  78.0502 1.2 11
  81.0196 1.1 10
  89.043 62 587
  90.0498 16.6 157
  91.0588 1.7 16
  95.033 60.6 573
  99.0078 3.3 31
  104.0529 2.1 19
  116.052 38 359
  117.0584 14.6 138
  119.0118 4.7 44
  123.0376 3.2 30
  125.0214 24 227
  145.0271 105.5 999
  172.0392 1.6 15
  186.0554 1.1 10
//
