ACCESSION: MSBNK-LCSB-LU111201
RECORD_TITLE: Trifloxystrobin; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1112
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9927
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9925
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Trifloxystrobin
CH$NAME: methyl 2-methoxyimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₁₉F₃N₂O₄
CH$EXACT_MASS: 408.1297
CH$SMILES: CON=C(C(=O)OC)C1=CC=CC=C1CON=C(C)C1=CC(=CC=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3
CH$LINK: CAS 141517-21-7
CH$LINK: PUBCHEM CID:213016
CH$LINK: INCHIKEY ONCZDRURRATYFI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 184716

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.993 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 409.137
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24073245.5
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 2.99.2

PK$SPLASH: splash10-052r-0930000000-9a08852d5a6228b75059
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0699 C8H9+ 2 105.0699 0.25
  116.0495 C8H6N+ 3 116.0495 -0.21
  117.0576 C8H7N+ 2 117.0573 2.37
  118.0651 C8H8N+ 3 118.0651 -0.33
  119.049 C8H7O+ 2 119.0491 -0.88
  130.0651 C9H8N+ 3 130.0651 -0.43
  131.0729 C9H9N+ 3 131.073 -0.06
  132.0808 C9H10N+ 3 132.0808 -0.15
  134.06 C8H8NO+ 2 134.06 -0.39
  145.0254 C7H4F3+ 2 145.026 -4.09
  146.0601 C9H8NO+ 2 146.06 0.08
  147.0678 C9H9NO+ 2 147.0679 -0.21
  148.0758 C9H10NO+ 2 148.0757 0.44
  162.0913 C10H12NO+ 3 162.0913 -0.17
  186.0525 C9H7F3N+ 3 186.0525 -0.02
  192.0649 C10H10NO3+ 3 192.0655 -3.12
  200.0679 C10H9F3N+ 3 200.0682 -1.45
  206.0811 C11H12NO3+ 4 206.0812 -0.12
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  105.0699 58341.2 6
  116.0495 1058291.9 125
  117.0576 18843.5 2
  118.0651 14332.4 1
  119.049 16448.6 1
  130.0651 9139.6 1
  131.0729 365893.9 43
  132.0808 569831.9 67
  134.06 258825.3 30
  145.0254 40592.4 4
  146.0601 94275.6 11
  147.0678 23065.8 2
  148.0758 54240.4 6
  162.0913 304490.7 36
  186.0525 8396133 999
  192.0649 22084.3 2
  200.0679 12234.6 1
  206.0811 4638561 551
//