ACCESSION: MSBNK-UFZ-WANA006505070APH
RECORD_TITLE: Trifloxystrobin; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-000i-0920000000-0fb2cb4091e71d044782
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0702 C8H9+ 1 105.0699 2.75
  116.0498 C8H6N+ 1 116.0495 2.72
  118.0654 C8H8N+ 1 118.0651 2.1
  130.0648 C9H8N+ 1 130.0651 -2.54
  131.0733 C9H9N+ 1 131.073 2.72
  132.0811 C9H10N+ 1 132.0808 2.7
  146.0604 C9H8NO+ 1 146.06 2.35
  147.0681 C9H9NO+ 1 147.0679 1.59
  148.0757 C9H10NO+ 1 148.0757 0.23
  162.0918 C10H12NO+ 2 162.0913 2.87
  175.0623 C10H9NO2+ 1 175.0628 -2.51
  178.0874 C7H13FNO3+ 1 178.0874 -0.13
  186.053 C9H7F3N+ 1 186.0525 2.48
  206.0817 C11H12NO3+ 2 206.0812 2.37
  253.0001 C14F3N2+ 1 253.0008 -2.87
  254.0034 C17HFNO+ 2 254.0037 -1.08
  340.0403 C18H8F2NO4+ 1 340.0416 -3.7
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  105.0702 6371.9 15
  116.0498 84847.8 200
  118.0654 4435.4 10
  130.0648 1201.3 2
  131.0733 55391.2 130
  132.0811 48361 114
  146.0604 17431 41
  147.0681 3551.7 8
  148.0757 2005.2 4
  162.0918 18603.1 43
  175.0623 1992.1 4
  178.0874 1152.1 2
  186.053 422650 999
  206.0817 128264.6 303
  253.0001 10511.8 24
  254.0034 12438.8 29
  340.0403 3071.2 7
//