ACCESSION: MSBNK-LCSB-LU129552
RECORD_TITLE: Fluroxypyr-meptyl; LC-ESI-QFT; MS2; CE: 30; 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 1295
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5209
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5208
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Fluroxypyr-meptyl
CH$NAME: octan-2-yl 2-(4-amino-3,5-dichloro-6-fluoropyridin-2-yl)oxyacetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₁Cl₂FN₂O₃
CH$EXACT_MASS: 366.0913
CH$SMILES: CCCCCCC(C)OC(=O)COC1=NC(F)=C(Cl)C(N)=C1Cl
CH$IUPAC: InChI=1S/C15H21Cl2FN2O3/c1-3-4-5-6-7-9(2)23-10(21)8-22-15-12(17)13(19)11(16)14(18)20-15/h9H,3-8H2,1-2H3,(H2,19,20)
CH$LINK: CAS 69377-81-7
CH$LINK: PUBCHEM CID:54745
CH$LINK: INCHIKEY OLZQTUCTGLHFTQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 49451

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 19.914 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 365.084
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 333582.5922852
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$SPLASH: splash10-0006-0901000000-f84da8b934d6824dca50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  157.9687 C5ClFN2O- 3 157.9689 -1.16
  160.9763 C4H2ClN2O3- 2 160.9759 2.02
  170.9768 C6HClFN2O- 5 170.9767 0.57
  172.9925 C6H3ClFN2O- 6 172.9923 1.12
  193.9456 C5HCl2FN2O- 2 193.9455 0.26
  194.9537 C5H2Cl2FN2O- 2 194.9534 1.45
  198.9712 C7HClFN2O2- 5 198.9716 -1.96
  365.0838 C15H20Cl2FN2O3- 1 365.084 -0.76
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  157.9687 2021.4 10
  160.9763 7541.7 39
  170.9768 2720.9 14
  172.9925 5581.5 29
  193.9456 191836.2 999
  194.9537 16645.4 86
  198.9712 9641.6 50
  365.0838 28298.7 147
//