ACCESSION: MSBNK-Eawag-EQ00322503
RECORD_TITLE: tau-Fluvalinate; LC-ESI-QFT; MS2; CE: 45%; 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 3225
CH$NAME: tau-Fluvalinate
CH$NAME: Fluvalinate
CH$NAME: [cyano-(3-phenoxyphenyl)methyl] 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C26H22ClF3N2O3
CH$EXACT_MASS: 502.1271049
CH$SMILES: CC(C)C(C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl
CH$IUPAC: InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3
CH$LINK: CAS 69409-94-5
CH$LINK: CHEBI 5135
CH$LINK: KEGG C10989
CH$LINK: PUBCHEM CID:50516
CH$LINK: INCHIKEY INISTDXBRIBGOC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 45805
AC$INSTRUMENT: Q Exactive Plus
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-530
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.348 min
MS$FOCUSED_ION: BASE_PEAK 503.1345
MS$FOCUSED_ION: PRECURSOR_M/Z 503.1344
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 56663198.69
MS$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$SPLASH: splash10-001i-0910000000-f07998e61232ab3c7829
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  153.0698 C12H9+ 1 153.0699 -0.75
  168.0569 C12H8O+ 2 168.057 -0.2
  180.0806 C13H10N+ 2 180.0808 -0.98
  181.0646 C13H9O+ 2 181.0648 -1.26
  207.0677 C14H9NO+ 2 207.0679 -0.81
  208.0755 C14H10NO+ 2 208.0757 -0.93
  250.0602 C14H9F3O+ 2 250.06 0.71
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  153.0698 1403974.8 55
  168.0569 443825.7 17
  180.0806 5324877 212
  181.0646 25072404 999
  207.0677 626197.8 24
  208.0755 2166018.2 86
  250.0602 821880.7 32
//
