ACCESSION: MSBNK-Eawag-EQ00322504
RECORD_TITLE: tau-Fluvalinate; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-001i-0900000000-9897e827d2e9d9157ab9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0491 C6H7O+ 1 95.0491 -0.5
  152.0619 C12H8+ 1 152.0621 -0.88
  153.0697 C12H9+ 1 153.0699 -0.85
  168.0568 C12H8O+ 2 168.057 -0.83
  169.0646 C12H9O+ 2 169.0648 -1.17
  180.0806 C13H10N+ 2 180.0808 -0.98
  181.0645 C13H9O+ 2 181.0648 -1.43
  190.0648 C14H8N+ 2 190.0651 -1.97
  205.998 C8H4ClF3N+ 2 205.9979 0.36
  206.0597 C14H8NO+ 2 206.06 -1.66
  207.0677 C14H9NO+ 2 207.0679 -0.67
  208.0755 C14H10NO+ 2 208.0757 -0.86
  250.0603 C11H12ClF3N+ 2 250.0605 -0.87
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  95.0491 317798.8 17
  152.0619 1522955.1 83
  153.0697 3130520.5 172
  168.0568 832720.6 45
  169.0646 193199.9 10
  180.0806 3253406.5 178
  181.0645 18180988 999
  190.0648 283192.2 15
  205.998 205375.5 11
  206.0597 312657.8 17
  207.0677 1156575 63
  208.0755 535702.8 29
  250.0603 383691 21
//
