ACCESSION: MSBNK-UFZ-WANA006503B085PH
RECORD_TITLE: Trifloxystrobin; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Trifloxystrobin
CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₁₉F₃N₂O₄
CH$EXACT_MASS: 408.129691748
CH$SMILES: CO\N=C(\C(=O)OC)C1=C(CO\N=C(/C)C2=CC=CC(=C2)C(F)(F)F)C=CC=C1
CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+
CH$LINK: CAS 141517-21-7
CH$LINK: CHEBI 81833
CH$LINK: KEGG C18562
CH$LINK: PUBCHEM CID:11664966
CH$LINK: INCHIKEY ONCZDRURRATYFI-TVJDWZFNSA-N
CH$LINK: CHEMSPIDER 9839700
CH$LINK: COMPTOX DTXSID4032580

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.232 min

MS$FOCUSED_ION: BASE_PEAK 252.142
MS$FOCUSED_ION: PRECURSOR_M/Z 409.137
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3375844.75
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-000i-0920000000-bc3e0d48088706348cad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0701 C8H9+ 1 105.0699 2.24
  116.0497 C8H6N+ 1 116.0495 2.33
  118.0647 C8H8N+ 1 118.0651 -3.84
  131.0733 C9H9N+ 1 131.073 2.38
  132.0811 C9H10N+ 1 132.0808 2.24
  146.0604 C9H8NO+ 1 146.06 2.35
  148.0764 C9H10NO+ 2 148.0757 4.76
  162.0917 C10H12NO+ 2 162.0913 2.12
  186.0529 C9H7F3N+ 1 186.0525 2.07
  206.0816 C11H12NO3+ 2 206.0812 1.92
  409.1371 C20H20F3N2O4+ 1 409.137 0.38
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  105.0701 2831.3 6
  116.0497 81784.8 181
  118.0647 1391.4 3
  131.0733 24799.9 55
  132.0811 39134.7 86
  146.0604 5744.6 12
  148.0764 1482.4 3
  162.0917 27899.3 62
  186.0529 449501.1 999
  206.0816 185506.6 412
  409.1371 10297.3 22
//