ACCESSION: MSBNK-LCSB-LU125602
RECORD_TITLE: Fluazifop-butyl; 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 1256
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 10046
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10044
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Fluazifop-butyl
CH$NAME: butyl 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₀F₃NO₄
CH$EXACT_MASS: 383.1344
CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(OC2=CC=C(C=N2)C(F)(F)F)C=C1
CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3
CH$LINK: CAS 86334-14-7
CH$LINK: CHEBI 5097
CH$LINK: KEGG C11029
CH$LINK: PUBCHEM CID:50897
CH$LINK: INCHIKEY VAIZTNZGPYBOGF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 46142

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 19.277 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1417
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24801337.25
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$SPLASH: splash10-001i-0092000000-6bc93c0349f5a5140461
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.21
  73.0283 C3H5O2+ 1 73.0284 -1.5
  91.0542 C7H7+ 2 91.0542 -0.08
  119.0491 C8H7O+ 2 119.0491 -0.1
  121.0284 C7H5O2+ 2 121.0284 -0.34
  146.0222 C6H3F3N+ 2 146.0212 6.73
  164.0315 C6H5F3NO+ 3 164.0318 -1.91
  213.0785 C13H11NO2+ 4 213.0784 0.36
  226.0834 C12H11F3N+ 4 226.0838 -2.01
  227.0551 C11H8F3NO+ 4 227.0552 -0.59
  238.0471 C12H7F3NO+ 5 238.0474 -1.32
  254.0787 C13H11F3NO+ 6 254.0787 -0.23
  255.0501 C12H8F3NO2+ 5 255.0502 -0.42
  256.0579 C12H9F3NO2+ 5 256.058 -0.39
  264.0629 C14H9F3NO+ 6 264.0631 -0.61
  282.0735 C14H11F3NO2+ 4 282.0736 -0.57
  310.0688 C15H11F3NO3+ 2 310.0686 0.92
  328.079 C15H13F3NO4+ 2 328.0791 -0.39
  338.1366 C18H19F3NO2+ 2 338.1362 1.12
  384.1414 C19H21F3NO4+ 1 384.1417 -0.83
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  57.0699 426483.7 28
  73.0283 18504.2 1
  91.0542 1038079.9 69
  119.0491 338450.1 22
  121.0284 65866.7 4
  146.0222 22710.1 1
  164.0315 49137.5 3
  213.0785 18587.9 1
  226.0834 18443.6 1
  227.0551 22940.6 1
  238.0471 133297 8
  254.0787 1450865 96
  255.0501 775073.5 51
  256.0579 475636 31
  264.0629 30554.5 2
  282.0735 14965060 999
  310.0688 73281.4 4
  328.079 5494812 366
  338.1366 44742.8 2
  384.1414 318356.2 21
//