ACCESSION: MSBNK-Eawag-EQ00322507
RECORD_TITLE: tau-Fluvalinate; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0udi-2900000000-5a5f92670454aead6ed1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.42
  51.0229 C4H3+ 1 51.0229 -0.53
  53.0022 C3HO+ 1 53.0022 0.11
  53.0386 C4H5+ 1 53.0386 -0.4
  62.0151 C5H2+ 1 62.0151 -0.26
  63.0229 C5H3+ 1 63.0229 -1.02
  74.015 C6H2+ 1 74.0151 -1.44
  75.0228 C6H3+ 1 75.0229 -1.4
  77.0385 C6H5+ 1 77.0386 -1.49
  78.0465 C6H6+ 1 78.0464 0.77
  88.0307 C7H4+ 1 88.0308 -1.01
  89.0385 C7H5+ 1 89.0386 -1.13
  91.0542 C7H7+ 1 91.0542 -0.29
  95.0491 C6H7O+ 1 95.0491 -0.82
  102.0463 C8H6+ 1 102.0464 -0.76
  105.0447 C6H5N2+ 1 105.0447 -0.32
  114.0338 C8H4N+ 1 114.0338 -0.44
  115.0541 C9H7+ 1 115.0542 -1.01
  126.0463 C10H6+ 1 126.0464 -0.41
  127.0541 C10H7+ 1 127.0542 -1.05
  128.062 C10H8+ 1 128.0621 -0.25
  129.0447 C8H5N2+ 1 129.0447 -0.53
  132.0569 C9H8O+ 2 132.057 -0.21
  137.0386 C11H5+ 1 137.0386 0.03
  139.0541 C11H7+ 1 139.0542 -0.69
  140.0496 C10H6N+ 1 140.0495 0.77
  145.0647 C10H9O+ 2 145.0648 -0.48
  150.0463 C12H6+ 1 150.0464 -0.73
  151.054 C12H7+ 1 151.0542 -1.61
  152.0619 C12H8+ 1 152.0621 -0.88
  153.0697 C12H9+ 1 153.0699 -1.45
  155.0486 C11H7O+ 1 155.0491 -3.2
  163.054 C13H7+ 1 163.0542 -1.28
  164.0492 C12H6N+ 2 164.0495 -1.42
  169.0646 C12H9O+ 2 169.0648 -1.17
  177.0571 C13H7N+ 1 177.0573 -0.87
  178.0652 C13H8N+ 1 178.0651 0.26
  179.061 C12H7N2+ 2 179.0604 3.53
  181.0645 C13H9O+ 2 181.0648 -1.43
  206.0599 C14H8NO+ 2 206.06 -0.62
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  50.0151 481756.4 50
  51.0229 717142.7 75
  53.0022 118814.5 12
  53.0386 444517.8 46
  62.0151 183396.9 19
  63.0229 226585.5 23
  74.015 181822 19
  75.0228 414659.4 43
  77.0385 400883.6 41
  78.0465 119027.8 12
  88.0307 179005 18
  89.0385 226107.6 23
  91.0542 177710.2 18
  95.0491 1383353.2 144
  102.0463 239594.1 25
  105.0447 418583 43
  114.0338 166272.4 17
  115.0541 552832.4 57
  126.0463 992537.4 103
  127.0541 1102265.6 115
  128.062 241049 25
  129.0447 129599.5 13
  132.0569 98180.6 10
  137.0386 96751.4 10
  139.0541 1264496.6 132
  140.0496 505563.8 52
  145.0647 893548.6 93
  150.0463 755193.4 79
  151.054 249931.9 26
  152.0619 9541064 999
  153.0697 184827.6 19
  155.0486 255313.1 26
  163.054 111630.4 11
  164.0492 418208.2 43
  169.0646 2228647.5 233
  177.0571 356327.3 37
  178.0652 200789.3 21
  179.061 423327.3 44
  181.0645 726111.8 76
  206.0599 755617.3 79
//
