ACCESSION: MSBNK-UFZ-WANA006525AF82PH
RECORD_TITLE: Trifloxystrobin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 13.200 min

MS$FOCUSED_ION: BASE_PEAK 409.1376
MS$FOCUSED_ION: PRECURSOR_M/Z 409.137
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6942883
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$SPLASH: splash10-0002-1900000000-55ff12c7b296b1ebd910
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 2.02
  79.0544 C6H7+ 1 79.0542 2.73
  89.0389 C7H5+ 1 89.0386 3.98
  90.0468 C7H6+ 1 90.0464 4.26
  91.0546 C7H7+ 1 91.0542 4.21
  103.0546 C8H7+ 1 103.0542 4.07
  104.0498 C7H6N+ 1 104.0495 3.03
  105.0448 C6H5N2+ 1 105.0447 1.14
  105.0703 C8H9+ 1 105.0699 4.28
  115.0421 C8H5N+ 1 115.0417 3.93
  115.0548 C6H8FO+ 2 115.0554 -4.96
  116.05 C8H6N+ 1 116.0495 4.17
  117.0578 C8H7N+ 1 117.0573 4.26
  118.0656 C8H8N+ 1 118.0651 3.83
  119.0495 C8H7O+ 1 119.0491 2.63
  123.0358 C6H4FN2+ 1 123.0353 4.11
  125.0203 C7H3F2+ 2 125.0197 4.3
  130.0657 C9H8N+ 2 130.0651 4.16
  131.0735 C9H9N+ 2 131.073 3.9
  132.045 C8H6NO+ 2 132.0444 4.52
  132.0814 C9H10N+ 2 132.0808 4.45
  133.0528 C8H7NO+ 2 133.0522 4.14
  139.0064 C6H2FNO2+ 1 139.0064 -0.32
  141.0034 C3H2F3NO2+ 1 141.0032 1.28
  143.0371 C9H5NO+ 2 143.0366 3.49
  145.0265 C7H4F3+ 1 145.026 4.02
  146.0605 C9H8NO+ 2 146.06 3.2
  147.0684 C9H9NO+ 2 147.0679 3.49
  152.0627 C12H8+ 2 152.0621 4.56
  161.0476 C9H7NO2+ 2 161.0471 2.68
  173.0329 C7H4F3N2+ 1 173.0321 4.6
  186.0532 C9H7F3N+ 1 186.0525 3.56
  189.0425 C10H7NO3+ 2 189.042 2.57
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  65.0387 1650.8 5
  79.0544 2005.4 6
  89.0389 33706.6 105
  90.0468 15755.7 49
  91.0546 29231.2 91
  103.0546 4267.7 13
  104.0498 2609.1 8
  105.0448 1789.4 5
  105.0703 3497.2 10
  115.0421 10631.7 33
  115.0548 1513.7 4
  116.05 69704.7 218
  117.0578 31541 98
  118.0656 24586.5 77
  119.0495 2794.4 8
  123.0358 26189 82
  125.0203 10734.6 33
  130.0657 34445 107
  131.0735 41420.6 129
  132.045 13605.8 42
  132.0814 5945.9 18
  133.0528 1030.6 3
  139.0064 3073.2 9
  141.0034 2975.9 9
  143.0371 2635.8 8
  145.0265 318651.8 999
  146.0605 8977.5 28
  147.0684 1177.8 3
  152.0627 1214.7 3
  161.0476 2708.1 8
  173.0329 14899.7 46
  186.0532 13362.2 41
  189.0425 1051.6 3
//