ACCESSION: MSBNK-UFZ-WANA0065155BE0PH
RECORD_TITLE: Trifloxystrobin; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 13.183 min

MS$FOCUSED_ION: BASE_PEAK 409.1375
MS$FOCUSED_ION: PRECURSOR_M/Z 409.137
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11915940
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$SPLASH: splash10-000j-0900000000-4cc9afdc47767256ac2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0546 C7H7+ 1 91.0542 4.14
  103.0545 C8H7+ 1 103.0542 3.06
  105.0703 C8H9+ 1 105.0699 3.79
  115.0546 C9H7+ 1 115.0542 2.96
  116.0499 C8H6N+ 1 116.0495 3.69
  117.0577 C8H7N+ 1 117.0573 3.6
  118.0655 C8H8N+ 1 118.0651 3.44
  119.0497 C8H7O+ 1 119.0491 4.29
  130.0656 C9H8N+ 2 130.0651 3.91
  131.0734 C9H9N+ 1 131.073 3.54
  132.0448 C8H6NO+ 1 132.0444 3.35
  132.0812 C9H10N+ 1 132.0808 3.51
  133.0528 C8H7NO+ 2 133.0522 4.47
  134.0605 C8H8NO+ 2 134.06 3.64
  143.0372 C9H5NO+ 2 143.0366 4.11
  145.0265 C7H4F3+ 1 145.026 3.58
  146.0606 C9H8NO+ 2 146.06 3.5
  147.0684 C9H9NO+ 2 147.0679 3.57
  148.0763 C9H10NO+ 2 148.0757 3.86
  161.0477 C9H7NO2+ 2 161.0471 3.7
  163.0373 C7H6F3O+ 1 163.0365 4.91
  173.0327 C7H4F3N2+ 1 173.0321 3.65
  175.0636 C10H9NO2+ 2 175.0628 4.55
  178.0869 C10H12NO2+ 2 178.0863 3.63
  186.0531 C9H7F3N+ 1 186.0525 3.4
  206.0819 C11H12NO3+ 2 206.0812 3.68
  253.0004 C14F3N2+ 1 253.0008 -1.55
  254.0037 C17HFNO+ 3 254.0037 0.17
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  91.0546 23179.8 65
  103.0545 4241.5 12
  105.0703 11252.7 31
  115.0546 2237.9 6
  116.0499 133984.2 380
  117.0577 36560.2 103
  118.0655 31759.9 90
  119.0497 9181.5 26
  130.0656 16356.6 46
  131.0734 122215.9 347
  132.0448 16266.1 46
  132.0812 35359.1 100
  133.0528 1188.2 3
  134.0605 1506.7 4
  143.0372 7478.3 21
  145.0265 206397 586
  146.0606 49360.9 140
  147.0684 17098.5 48
  148.0763 3170.7 9
  161.0477 12315.6 35
  163.0373 2796.8 7
  173.0327 114707.2 326
  175.0636 3796.6 10
  178.0869 2722.4 7
  186.0531 351368.1 999
  206.0819 8342.6 23
  253.0004 10029.9 28
  254.0037 21420.5 60
//