ACCESSION: MSBNK-Eawag-EQ00322508
RECORD_TITLE: tau-Fluvalinate; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0udi-5900000000-dfeb702c71237d92a716
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.19
  51.0229 C4H3+ 1 51.0229 -0.15
  53.0022 C3HO+ 1 53.0022 -0.1
  53.0385 C4H5+ 1 53.0386 -0.61
  61.0072 C5H+ 1 61.0073 -0.46
  62.0151 C5H2+ 1 62.0151 -0.69
  63.0229 C5H3+ 1 63.0229 -1.02
  64.018 C4H2N+ 1 64.0182 -2.9
  65.0022 C4HO+ 1 65.0022 -0.59
  65.0385 C5H5+ 1 65.0386 -0.83
  68.9946 CF3+ 1 68.9947 -1.2
  74.015 C6H2+ 1 74.0151 -1.44
  75.0229 C6H3+ 1 75.0229 -0.99
  76.0306 C6H4+ 1 76.0308 -1.43
  77.0385 C6H5+ 1 77.0386 -1.49
  78.0464 C6H6+ 1 78.0464 -0.3
  81.0334 C5H5O+ 1 81.0335 -1.11
  87.0229 C7H3+ 1 87.0229 -0.43
  88.0181 C6H2N+ 1 88.0182 -1.23
  88.0306 C7H4+ 1 88.0308 -1.61
  89.0385 C7H5+ 1 89.0386 -0.79
  90.0463 C7H6+ 1 90.0464 -1.43
  91.0542 C7H7+ 1 91.0542 0.05
  94.041 C6H6O+ 1 94.0413 -2.98
  95.0491 C6H7O+ 1 95.0491 -0.66
  98.015 C8H2+ 1 98.0151 -1.46
  99.0228 C8H3+ 1 99.0229 -1.25
  100.0306 C8H4+ 1 100.0308 -1.57
  101.0385 C8H5+ 1 101.0386 -0.75
  102.0464 C8H6+ 1 102.0464 -0.47
  103.0541 C8H7+ 1 103.0542 -1.52
  105.0448 C6H5N2+ 1 105.0447 0.34
  111.0229 C9H3+ 1 111.0229 0.21
  113.0385 C9H5+ 1 113.0386 -0.85
  114.0338 C8H4N+ 1 114.0338 0.17
  115.0542 C9H7+ 1 115.0542 -0.48
  119.0492 C8H7O+ 2 119.0491 0.74
  125.0385 C10H5+ 1 125.0386 -0.26
  126.0463 C10H6+ 1 126.0464 -0.47
  127.0542 C10H7+ 1 127.0542 -0.33
  128.0621 C10H8+ 1 128.0621 0.23
  132.0568 C9H8O+ 2 132.057 -0.91
  137.0385 C11H5+ 1 137.0386 -0.75
  139.0541 C11H7+ 1 139.0542 -0.59
  140.0493 C10H6N+ 1 140.0495 -0.98
  145.0647 C10H9O+ 2 145.0648 -0.79
  150.0464 C12H6+ 1 150.0464 -0.32
  151.0541 C12H7+ 1 151.0542 -0.7
  152.0619 C12H8+ 1 152.0621 -0.78
  153.0571 C11H7N+ 1 153.0573 -1.63
  155.0486 C11H7O+ 1 155.0491 -3.4
  155.06 C10H7N2+ 2 155.0604 -2.34
  164.0492 C12H6N+ 2 164.0495 -1.61
  169.0646 C12H9O+ 2 169.0648 -0.9
  179.0607 C12H7N2+ 2 179.0604 2.08
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  50.0151 834150.4 230
  51.0229 1168023.5 322
  53.0022 126806.1 35
  53.0385 453427.5 125
  61.0072 164962.2 45
  62.0151 417638.8 115
  63.0229 542744.1 150
  64.018 39939.2 11
  65.0022 71421.3 19
  65.0385 198940.7 54
  68.9946 39071.7 10
  74.015 565411.4 156
  75.0229 826550.6 228
  76.0306 220762.8 61
  77.0385 422928.3 116
  78.0464 300784.6 83
  81.0334 57989.1 16
  87.0229 277987.1 76
  88.0181 74335.4 20
  88.0306 228726.8 63
  89.0385 383559.4 106
  90.0463 58970.1 16
  91.0542 110569.3 30
  94.041 36861.7 10
  95.0491 1460900.1 403
  98.015 174531.2 48
  99.0228 193428.6 53
  100.0306 64952.6 17
  101.0385 76543.3 21
  102.0464 587823.2 162
  103.0541 104272.8 28
  105.0448 386642.9 106
  111.0229 47549.8 13
  113.0385 484459.5 133
  114.0338 170435.2 47
  115.0542 525953.8 145
  119.0492 153180 42
  125.0385 169379.5 46
  126.0463 1605962.5 443
  127.0542 451031.1 124
  128.0621 116677.4 32
  132.0568 60538.4 16
  137.0385 185653.8 51
  139.0541 789090.6 218
  140.0493 244557.4 67
  145.0647 294476.2 81
  150.0464 1420951.4 392
  151.0541 205112.8 56
  152.0619 3613818.8 999
  153.0571 50453.9 13
  155.0486 46965.1 12
  155.06 273944.7 75
  164.0492 213259.6 58
  169.0646 2076834.6 574
  179.0607 341277.8 94
//
