ACCESSION: MSBNK-Eawag-EQ00348301
RECORD_TITLE: Fluopicolide; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3483

CH$NAME: Fluopicolide
CH$NAME: 2,6-dichloro-N-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]benzamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₈Cl₃F₃N₂O
CH$EXACT_MASS: 381.9654306
CH$SMILES: C1=CC(=C(C(=C1)Cl)C(=O)NCC2=C(C=C(C=N2)C(F)(F)F)Cl)Cl
CH$IUPAC: InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23)
CH$LINK: CAS 239110-15-7
CH$LINK: CHEBI 81764
CH$LINK: KEGG C18464
CH$LINK: PUBCHEM CID:11159021
CH$LINK: INCHIKEY GBOYJIHYACSLGN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9334122

AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-412
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.205 min

MS$FOCUSED_ION: BASE_PEAK 382.9726
MS$FOCUSED_ION: PRECURSOR_M/Z 382.9727
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1

PK$SPLASH: splash10-001i-0009000000-191ae8ae4a848c26a8cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  172.9555 C7H3Cl2O+ 2 172.9555 -0.21
  364.9624 C14H7Cl3F3N2+ 1 364.9621 0.8
  382.9728 C14H9Cl3F3N2O+ 1 382.9727 0.33
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  172.9555 8257831.5 96
  364.9624 4109147.2 47
  382.9728 85851872 999
//