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MassBank Record: MSBNK-LCSB-LU021502

Fluazifop-P-butyl; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU021502
RECORD_TITLE: Fluazifop-P-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 215
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10095
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10090
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Fluazifop-P-butyl
CH$NAME: butyl (2R)-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@@H](C)OC1=CC=C(OC2=CC=C(C=N2)C(F)(F)F)C=C1
CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m1/s1
CH$LINK: CAS 79241-46-6
CH$LINK: PUBCHEM CID:3033674
CH$LINK: INCHIKEY VAIZTNZGPYBOGF-CYBMUJFWSA-N
CH$LINK: CHEMSPIDER 2298297

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 19.276 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 384.1417
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21410741.25
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$SPLASH: splash10-001i-0092000000-58d0023fcd2fe67212e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.54
  73.0283 C3H5O2+ 1 73.0284 -1.57
  91.0543 C7H7+ 2 91.0542 0.42
  119.0492 C8H7O+ 2 119.0491 0.63
  121.0285 C7H5O2+ 2 121.0284 0.63
  146.0222 C6H3F3N+ 2 146.0212 6.92
  164.0316 C6H5F3NO+ 2 164.0318 -0.93
  226.084 C12H11F3N+ 4 226.0838 0.99
  238.0473 C12H7F3NO+ 4 238.0474 -0.61
  254.044 C14H8NO4+ 3 254.0448 -3.17
  254.0788 C13H11F3NO+ 5 254.0787 0.42
  255.0502 C12H8F3NO2+ 4 255.0502 0.17
  256.058 C12H9F3NO2+ 4 256.058 0.07
  264.0639 C14H9F3NO+ 5 264.0631 3.31
  282.0736 C14H11F3NO2+ 4 282.0736 -0.04
  310.069 C15H11F3NO3+ 2 310.0686 1.47
  328.0792 C15H13F3NO4+ 2 328.0791 0.26
  338.137 C18H19F3NO2+ 2 338.1362 2.13
  384.1419 C19H21F3NO4+ 1 384.1417 0.6
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0699 380580.4 27
  73.0283 14142.3 1
  91.0543 980228.5 71
  119.0492 324042.8 23
  121.0285 62890.5 4
  146.0222 20858.1 1
  164.0316 49221 3
  226.084 14078.9 1
  238.0473 128355.9 9
  254.044 77655.7 5
  254.0788 1299897.8 95
  255.0502 690324.3 50
  256.058 450088.2 32
  264.0639 27090.4 1
  282.0736 13661294 999
  310.069 71316.2 5
  328.0792 4867517.5 355
  338.137 32261.7 2
  384.1419 283451.6 20
//

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