ACCESSION: MSBNK-Eawag-EQ00322509
RECORD_TITLE: tau-Fluvalinate; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0ufr-9500000000-e9ec8e337853e9ca44d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.35
  51.0229 C4H3+ 1 51.0229 -0.38
  52.0182 C3H2N+ 1 52.0182 -0.27
  52.0307 C4H4+ 1 52.0308 -1.2
  53.0386 C4H5+ 1 53.0386 -0.33
  55.0178 C3H3O+ 1 55.0178 -0.71
  61.0073 C5H+ 1 61.0073 -0.39
  62.015 C5H2+ 1 62.0151 -0.99
  63.0229 C5H3+ 1 63.0229 -0.78
  64.0182 C4H2N+ 1 64.0182 0.08
  65.0021 C4HO+ 1 65.0022 -1.18
  65.0385 C5H5+ 1 65.0386 -0.72
  68.9947 CF3+ 1 68.9947 0.24
  74.015 C6H2+ 1 74.0151 -1.13
  75.0229 C6H3+ 1 75.0229 -0.99
  76.0183 C5H2N+ 1 76.0182 2.22
  76.0306 C6H4+ 1 76.0308 -1.43
  78.0464 C6H6+ 1 78.0464 -0.1
  86.0151 C7H2+ 1 86.0151 -0.37
  87.0229 C7H3+ 1 87.0229 -0.6
  88.0182 C6H2N+ 1 88.0182 -0.11
  89.0385 C7H5+ 1 89.0386 -0.79
  91.0541 C7H7+ 1 91.0542 -1.79
  95.0491 C6H7O+ 1 95.0491 -0.66
  98.015 C8H2+ 1 98.0151 -0.92
  100.0305 C8H4+ 1 100.0308 -2.33
  102.0463 C8H6+ 1 102.0464 -0.54
  103.0542 C8H7+ 1 103.0542 0.11
  105.0447 C6H5N2+ 1 105.0447 0.12
  111.0228 C9H3+ 1 111.0229 -1.24
  113.0385 C9H5+ 1 113.0386 -0.85
  115.0542 C9H7+ 1 115.0542 -0.14
  119.0493 C8H7O+ 2 119.0491 1
  125.0196 C7H3F2+ 1 125.0197 -0.7
  125.0385 C10H5+ 1 125.0386 -0.99
  126.0463 C10H6+ 1 126.0464 -0.59
  127.0543 C10H7+ 1 127.0542 0.75
  129.0445 C8H5N2+ 1 129.0447 -1.36
  137.0388 C11H5+ 1 137.0386 1.81
  139.0541 C11H7+ 1 139.0542 -0.69
  140.0494 C10H6N+ 1 140.0495 -0.32
  145.0649 C10H9O+ 2 145.0648 0.57
  150.0463 C12H6+ 1 150.0464 -0.63
  152.0619 C12H8+ 1 152.0621 -1.18
  155.0603 C10H7N2+ 1 155.0604 -0.76
  164.0492 C12H6N+ 2 164.0495 -1.89
  169.0646 C12H9O+ 2 169.0648 -0.9
  177.0573 C13H7N+ 1 177.0573 0.25
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  50.0151 1645422.5 909
  51.0229 1807239.6 999
  52.0182 60005.7 33
  52.0307 95765.4 52
  53.0386 424486.1 234
  55.0178 58883.3 32
  61.0073 451724.8 249
  62.015 944048.2 521
  63.0229 1067402 590
  64.0182 67364.6 37
  65.0021 177967.3 98
  65.0385 244218.3 134
  68.9947 40822.7 22
  74.015 1487629.6 822
  75.0229 1501350.1 829
  76.0183 93155.9 51
  76.0306 476241.2 263
  78.0464 367961.5 203
  86.0151 377940.9 208
  87.0229 573826.4 317
  88.0182 124355.4 68
  89.0385 476847 263
  91.0541 90769.6 50
  95.0491 1279722.6 707
  98.015 550460.4 304
  100.0305 141519.6 78
  102.0463 702873.2 388
  103.0542 38628.2 21
  105.0447 338323.6 187
  111.0228 80764.3 44
  113.0385 380956.8 210
  115.0542 376413.4 208
  119.0493 83593.5 46
  125.0196 50360.6 27
  125.0385 177420.4 98
  126.0463 1511482.5 835
  127.0543 104910.7 57
  129.0445 128642.2 71
  137.0388 130014.4 71
  139.0541 346558.8 191
  140.0494 80495.6 44
  145.0649 105694.2 58
  150.0463 1714822.6 947
  152.0619 859063.4 474
  155.0603 59503.8 32
  164.0492 47184.1 26
  169.0646 1168159 645
  177.0573 105092.4 58
//
