ACCESSION: MSBNK-LCSB-LU070403
RECORD_TITLE: Fluridone; LC-ESI-QFT; MS2; CE: 45; 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 704
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8806
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8805
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Fluridone
CH$NAME: 1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]pyridin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₄F₃NO
CH$EXACT_MASS: 329.1027
CH$SMILES: CN1C=C(C(=O)C(=C1)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3
CH$LINK: CAS 59756-60-4
CH$LINK: CHEBI 82016
CH$LINK: KEGG C18857
CH$LINK: PUBCHEM CID:43079
CH$LINK: INCHIKEY YWBVHLJPRPCRSD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 39255

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 16.806 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 330.11
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 54258690.75
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$SPLASH: splash10-001i-0009000000-f5f147e13292e3bd938f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  242.0961 C18H12N+ 2 242.0964 -1.27
  249.0705 C17H10FO+ 1 249.071 -2.26
  260.1071 C18H14NO+ 1 260.107 0.51
  262.1025 C18H13FN+ 2 262.1027 -0.51
  270.0915 C19H12NO+ 1 270.0913 0.57
  275.0727 C18H10FNO+ 1 275.0741 -4.93
  287.0912 C17H12F3N+ 1 287.0916 -1.53
  289.0912 C19H12FNO+ 1 289.0897 4.94
  290.0975 C19H13FNO+ 1 290.0976 -0.16
  302.1148 C18H15F3N+ 1 302.1151 -1.18
  309.096 C19H13F2NO+ 1 309.096 -0.01
  310.1037 C19H14F2NO+ 1 310.1038 -0.24
  315.0863 C18H12F3NO+ 1 315.0866 -0.69
  329.1027 C19H14F3NO+ 1 329.1022 1.56
  330.1099 C19H15F3NO+ 1 330.11 -0.42
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  242.0961 183872.8 5
  249.0705 46732.8 1
  260.1071 33767.5 1
  262.1025 94728.8 3
  270.0915 46302.1 1
  275.0727 54591.6 1
  287.0912 77483.1 2
  289.0912 44709.5 1
  290.0975 1726620.5 55
  302.1148 188052.5 6
  309.096 1802683.2 57
  310.1037 11426508 364
  315.0863 42437.3 1
  329.1027 33388.2 1
  330.1099 31301384 999
//