ACCESSION: MSBNK-UFZ-UF401204
RECORD_TITLE: Trifloxystrobin; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-0a4r-0890000000-27c32d6097a42a8ea2fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0494 C8H6N+ 1 116.0495 -0.23
  117.0571 C8H7N+ 1 117.0573 -1.55
  118.0653 C8H8N+ 1 118.0651 1.73
  119.0491 C8H7O+ 1 119.0491 -0.7
  130.0652 C9H8N+ 1 130.0651 0.62
  131.073 C9H9N+ 1 131.073 0.13
  132.0444 C8H6NO+ 1 132.0444 0.28
  132.0808 C9H10N+ 1 132.0808 0.22
  143.0366 C9H5NO+ 1 143.0366 0.01
  145.0259 C7H4F3+ 1 145.026 -0.31
  146.06 C9H8NO+ 1 146.06 0.01
  147.0678 C9H9NO+ 1 147.0679 -0.54
  148.0759 C9H10NO+ 1 148.0757 1.39
  162.0915 C10H12NO+ 1 162.0913 0.82
  173.0324 C7H4F3N2+ 1 173.0321 1.96
  174.0549 C10H8NO2+ 1 174.055 -0.13
  175.0628 C10H9NO2+ 1 175.0628 0.19
  178.0865 C10H12NO2+ 1 178.0863 1.21
  186.0526 C9H7F3N+ 1 186.0525 0.3
  188.1095 C6H16F2NO3+ 2 188.1093 1.41
  206.0812 C11H12NO3+ 1 206.0812 0.08
  377.1114 C19H16F3N2O3+ 1 377.1108 1.63
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  116.0494 57167.2 23
  117.0571 11867.4 4
  118.0653 4529.9 1
  119.0491 3631.3 1
  130.0652 22411.1 9
  131.073 66861.7 27
  132.0444 16678.9 6
  132.0808 111583.6 46
  143.0366 21366 8
  145.0259 81770.2 34
  146.06 195705.9 81
  147.0678 12752.3 5
  148.0759 9730.7 4
  162.0915 29837 12
  173.0324 12207.7 5
  174.0549 11946.5 4
  175.0628 34507 14
  178.0865 25928.7 10
  186.0526 1528391.2 635
  188.1095 4037.9 1
  206.0812 2400823.2 999
  377.1114 7614.7 3
//