ACCESSION: MSBNK-BAFG-CSL2311109173
RECORD_TITLE: Trifloxystrobin acid; 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$NAME: Trifloxystrobin acid
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 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: splash10-004r-9100000000-5e22e1110a78a5312c0a
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  51.0163 2.7 52
  51.0343 1 19
  57.0243 1.4 27
  65.0466 1.3 25
  69.0022 6.3 121
  69.0234 0.7 13
  73.014 2.4 46
  74.0218 22.5 434
  75.0294 46.2 892
  77.0445 2.3 44
  78.0527 0.6 11
  81.0183 1.6 30
  88.0207 1.6 30
  89.0431 51.7 999
  90.0466 8.9 171
  91.0582 0.7 13
  93.001 0.5 9
  95.0143 1 19
  95.0329 19.2 371
  99.0085 4.4 85
  104.0515 1.3 25
  116.0518 7.2 139
  117.0598 1.6 30
  119.013 2.2 42
  123.0376 0.7 13
  125.0216 8.5 164
  145.0278 7.5 144
//
