ACCESSION: MSBNK-Eawag-EQ00322505
RECORD_TITLE: tau-Fluvalinate; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0f89-0900000000-2f335d4c8fb992ad48c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.18
  77.0384 C6H5+ 1 77.0386 -2.18
  95.0491 C6H7O+ 1 95.0491 -0.58
  105.0446 C6H5N2+ 1 105.0447 -0.9
  127.0544 C10H7+ 1 127.0542 1.29
  139.0542 C11H7+ 1 139.0542 -0.04
  140.0494 C10H6N+ 1 140.0495 -0.21
  140.062 C11H8+ 1 140.0621 -0.67
  145.0649 C10H9O+ 2 145.0648 0.57
  152.062 C12H8+ 1 152.0621 -0.48
  153.0697 C12H9+ 1 153.0699 -0.85
  154.0652 C11H8N+ 1 154.0651 0.38
  155.0488 C11H7O+ 1 155.0491 -2.32
  155.0603 C10H7N2+ 1 155.0604 -0.17
  168.0568 C12H8O+ 2 168.057 -0.83
  169.0647 C12H9O+ 2 169.0648 -0.72
  178.0652 C13H8N+ 1 178.0651 0.18
  179.0732 C13H9N+ 1 179.073 1.21
  180.0806 C13H10N+ 2 180.0808 -1.15
  181.0646 C13H9O+ 2 181.0648 -1.18
  190.065 C14H8N+ 2 190.0651 -0.92
  193.0517 C13H7NO+ 1 193.0522 -2.62
  205.9978 C8H4ClF3N+ 2 205.9979 -0.31
  206.0599 C14H8NO+ 2 206.06 -0.55
  207.0677 C14H9NO+ 2 207.0679 -0.59
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  53.0386 245702.1 17
  77.0384 171629.3 11
  95.0491 748206.4 51
  105.0446 221399.1 15
  127.0544 176190.8 12
  139.0542 236962.7 16
  140.0494 304857.3 21
  140.062 153108.9 10
  145.0649 316031.9 21
  152.062 6566608.5 455
  153.0697 3220744 223
  154.0652 244325.5 16
  155.0488 270796.9 18
  155.0603 320476.5 22
  168.0568 1005632.1 69
  169.0647 750348.9 52
  178.0652 303055.9 21
  179.0732 210160.1 14
  180.0806 1436519.1 99
  181.0646 14403493 999
  190.065 302194.2 20
  193.0517 212552.5 14
  205.9978 209795.6 14
  206.0599 1153610.5 80
  207.0677 923107.1 64
//
