ACCESSION: MSBNK-UFZ-WANA006513D9F1PH
RECORD_TITLE: Trifloxystrobin; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-000i-0900000000-0a3832e2785ea19b9354
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.87
  103.0544 C8H7+ 1 103.0542 1.95
  105.07 C8H9+ 1 105.0699 1.24
  115.0545 C9H7+ 1 115.0542 2.1
  116.0496 C8H6N+ 1 116.0495 1.06
  117.0575 C8H7N+ 1 117.0573 1.38
  118.0652 C8H8N+ 1 118.0651 0.79
  119.0492 C8H7O+ 1 119.0491 0.19
  130.0654 C9H8N+ 1 130.0651 2.04
  131.0731 C9H9N+ 1 131.073 1.21
  132.0445 C8H6NO+ 1 132.0444 0.58
  132.0809 C9H10N+ 1 132.0808 1.09
  133.0522 C8H7NO+ 1 133.0522 0.23
  134.0601 C8H8NO+ 1 134.06 0.34
  143.0368 C9H5NO+ 1 143.0366 1.65
  145.0261 C7H4F3+ 1 145.026 1.06
  146.0602 C9H8NO+ 1 146.06 1.2
  147.068 C9H9NO+ 1 147.0679 0.67
  148.0758 C9H10NO+ 1 148.0757 0.76
  161.0472 C9H7NO2+ 1 161.0471 0.57
  162.0917 C10H12NO+ 2 162.0913 2.2
  163.0365 C7H6F3O+ 1 163.0365 0.05
  173.0323 C7H4F3N2+ 1 173.0321 1.18
  174.0547 C10H8NO2+ 1 174.055 -1.66
  175.0633 C10H9NO2+ 2 175.0628 2.89
  178.0864 C10H12NO2+ 1 178.0863 0.8
  186.0527 C9H7F3N+ 1 186.0525 1.1
  187.0562 C9H9F2O2+ 2 187.0565 -1.79
  206.0814 C11H12NO3+ 2 206.0812 1.31
  253 C14F3N2+ 1 253.0008 -3.3
  254.0032 C17HFNO+ 2 254.0037 -1.81
  254.9971 C13H2FNO4+ 1 254.9962 3.46
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  91.0543 12744.1 29
  103.0544 1287.8 2
  105.07 10839.6 24
  115.0545 1421.4 3
  116.0496 113330.4 258
  117.0575 19531.6 44
  118.0652 22267.4 50
  119.0492 6272 14
  130.0654 7179.1 16
  131.0731 103119.4 235
  132.0445 10607.1 24
  132.0809 46472.2 106
  133.0522 1516.8 3
  134.0601 2201.1 5
  143.0368 4367.6 9
  145.0261 59735.2 136
  146.0602 63113.7 144
  147.068 13492.4 30
  148.0758 3910.9 8
  161.0472 7975.9 18
  162.0917 2344.9 5
  163.0365 1516.1 3
  173.0323 59880.2 136
  174.0547 2373 5
  175.0633 6006 13
  178.0864 3913.5 8
  186.0527 437207.2 999
  187.0562 4480.5 10
  206.0814 34034 77
  253 13937.8 31
  254.0032 23133.2 52
  254.9971 11063 25
//