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MassBank Record: MSBNK-LCSB-LU125601

Fluazifop-butyl; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU125601
RECORD_TITLE: Fluazifop-butyl; 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 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 10066
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10065
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 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 26671316
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$SPLASH: splash10-001i-0019000000-b50b8f58d184cb167f8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0698 C4H9+ 1 57.0699 -1.21
  255.051 C12H8F3NO2+ 4 255.0502 3.35
  256.0586 C12H9F3NO2+ 4 256.058 2.47
  282.0737 C14H11F3NO2+ 4 282.0736 0.3
  310.0689 C15H11F3NO3+ 2 310.0686 1.12
  328.0793 C15H13F3NO4+ 2 328.0791 0.45
  338.1363 C18H19F3NO2+ 2 338.1362 0.3
  384.1419 C19H21F3NO4+ 1 384.1417 0.37
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0698 23068 1
  255.051 17958 1
  256.0586 19270.4 1
  282.0737 3797228.2 257
  310.0689 46675.7 3
  328.0793 4740707 321
  338.1363 20998.7 1
  384.1419 14733739 999
//

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