ACCESSION: MSBNK-UFZ-WANA0065237762PH
RECORD_TITLE: Trifloxystrobin; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0002-0900000000-7c17a7a0e70ee49d89a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 1.9
  79.0544 C6H7+ 1 79.0542 2.73
  89.039 C7H5+ 1 89.0386 4.32
  90.0468 C7H6+ 1 90.0464 4.51
  91.0546 C7H7+ 1 91.0542 4.29
  103.0546 C8H7+ 1 103.0542 3.4
  104.0499 C7H6N+ 1 104.0495 3.84
  104.0625 C8H8+ 1 104.0621 4.17
  105.0452 C6H5N2+ 1 105.0447 4.91
  105.0703 C8H9+ 1 105.0699 4.42
  115.0422 C8H5N+ 1 115.0417 4.66
  115.0553 C6H8FO+ 1 115.0554 -0.19
  116.05 C8H6N+ 1 116.0495 4.23
  117.0578 C8H7N+ 1 117.0573 4
  118.0656 C8H8N+ 1 118.0651 3.83
  119.0496 C8H7O+ 1 119.0491 3.91
  119.0606 C7H7N2+ 1 119.0604 1.96
  123.0359 C6H4FN2+ 2 123.0353 4.55
  125.0202 C7H3F2+ 1 125.0197 3.69
  128.0495 C9H6N+ 1 128.0495 0.41
  130.0657 C9H8N+ 2 130.0651 4.16
  131.0735 C9H9N+ 2 131.073 4.02
  132.0449 C8H6NO+ 2 132.0444 3.83
  132.0813 C9H10N+ 2 132.0808 4.22
  133.0528 C8H7NO+ 2 133.0522 4.49
  134.0604 C8H8NO+ 1 134.06 2.75
  139.0066 C6H2FNO2+ 1 139.0064 1.32
  141.0028 C3H2F3NO2+ 1 141.0032 -2.72
  145.0265 C7H4F3+ 1 145.026 3.92
  146.0605 C9H8NO+ 2 146.06 3.41
  147.0682 C9H9NO+ 1 147.0679 2.04
  148.0765 C6H11FNO2+ 1 148.0768 -1.99
  152.0619 C12H8+ 1 152.0621 -0.95
  161.0477 C9H7NO2+ 2 161.0471 3.44
  173.0329 C7H4F3N2+ 1 173.0321 4.34
  186.0532 C9H7F3N+ 1 186.0525 3.97
  253.0007 C14F3N2+ 1 253.0008 -0.62
  254.0041 C17HFNO+ 2 254.0037 1.75
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  65.0387 1445.9 3
  79.0544 3741.8 8
  89.039 26502.3 59
  90.0468 11968.9 26
  91.0546 38808.7 87
  103.0546 4439.8 9
  104.0499 2478.5 5
  104.0625 4426.6 9
  105.0452 2417.9 5
  105.0703 7244 16
  115.0422 8198.1 18
  115.0553 1512.3 3
  116.05 111486.3 249
  117.0578 46684.3 104
  118.0656 37114.3 83
  119.0496 6051.2 13
  119.0606 2238.8 5
  123.0359 13078.3 29
  125.0202 5548.9 12
  128.0495 1528.1 3
  130.0657 39858.7 89
  131.0735 81580.8 182
  132.0449 19043.7 42
  132.0813 11366.7 25
  133.0528 2028.9 4
  134.0604 1417.1 3
  139.0066 1493.2 3
  141.0028 2363.3 5
  145.0265 445519.4 999
  146.0605 21738.9 48
  147.0682 4008.2 8
  148.0765 2034 4
  152.0619 1577.1 3
  161.0477 5980.1 13
  173.0329 54035.5 121
  186.0532 59342.8 133
  253.0007 1775.7 3
  254.0041 2947.9 6
//