ACCESSION: MSBNK-UFZ-UF401203
RECORD_TITLE: Trifloxystrobin; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4012

CH$NAME: Trifloxystrobin
CH$NAME: (2E)-2-Methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate-methyl
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₁₉F₃N₂O₄
CH$EXACT_MASS: 408.1297
CH$SMILES: CO\N=C(\C(=O)OC)C1=CC=CC=C1CO\N=C(/C)C1=CC(=CC=C1)C(F)(F)F
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

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 26.689 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 409.1365
MS$FOCUSED_ION: PRECURSOR_M/Z 409.137
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-0a4r-0890000000-1abb643818ae004af34c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0495 C8H6N+ 1 116.0495 0.16
  117.0572 C8H7N+ 1 117.0573 -0.9
  118.0653 C8H8N+ 1 118.0651 1.08
  119.0489 C8H7O+ 1 119.0491 -1.79
  128.0494 C9H6N+ 1 128.0495 -0.28
  130.0651 C9H8N+ 1 130.0651 0.15
  131.073 C9H9N+ 1 131.073 0.48
  132.0445 C8H6NO+ 1 132.0444 0.63
  132.0809 C9H10N+ 1 132.0808 0.56
  143.0367 C9H5NO+ 1 143.0366 0.86
  145.026 C7H4F3+ 1 145.026 0.32
  146.0601 C9H8NO+ 1 146.06 0.43
  147.068 C9H9NO+ 1 147.0679 0.7
  148.0759 C9H10NO+ 1 148.0757 1.28
  162.0916 C10H12NO+ 1 162.0913 1.76
  173.0322 C7H4F3N2+ 1 173.0321 0.55
  174.0549 C10H8NO2+ 1 174.055 -0.13
  175.0629 C10H9NO2+ 1 175.0628 0.71
  178.0866 C10H12NO2+ 2 178.0863 1.73
  186.0526 C9H7F3N+ 1 186.0525 0.63
  188.0973 C5H14F2N2O3+ 2 188.0967 3.45
  206.0812 C11H12NO3+ 1 206.0812 0.38
  377.1107 C19H16F3N2O3+ 1 377.1108 -0.16
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  116.0495 109340.6 22
  117.0572 24114 5
  118.0653 11118.9 2
  119.0489 6682.4 1
  128.0494 8767.6 1
  130.0651 50895.6 10
  131.073 143702 30
  132.0445 32414.4 6
  132.0809 211212.2 44
  143.0367 33854.9 7
  145.026 165229.9 34
  146.0601 383686.6 80
  147.068 15252.8 3
  148.0759 14757.8 3
  162.0916 75234.6 15
  173.0322 23723 4
  174.0549 21185.3 4
  175.0629 61700.5 12
  178.0866 55537.4 11
  186.0526 3161206.5 662
  188.0973 10414.3 2
  206.0812 4766339 999
  377.1107 13063.9 2
//