ACCESSION: MSBNK-Eawag-EQ372309
RECORD_TITLE: Tetraconazole; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3723

CH$NAME: Tetraconazole
CH$NAME: 1-[2-(2,4-dichlorophenyl)-3-(1,1,2,2-tetrafluoroethoxy)propyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₁Cl₂F₄N₃O
CH$EXACT_MASS: 371.02153
CH$SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F
CH$IUPAC: InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2
CH$LINK: CAS 112281-77-3
CH$LINK: CHEBI 81782
CH$LINK: KEGG C18490
CH$LINK: PUBCHEM CID:80277
CH$LINK: INCHIKEY LQDARGUHUSPFNL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 72518
CH$LINK: COMPTOX DTXSID8034956

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 35000
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 11.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 372.0281
MS$FOCUSED_ION: PRECURSOR_M/Z 372.0288
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-01w0-9000000000-2a9862284ea8d7d75e97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.43
  51.0041 CHF2+ 1 51.0041 0.73
  53.0022 C3HO+ 1 53.0022 0.36
  57.0135 C3H2F+ 1 57.0135 -0.26
  61.0073 C5H+ 2 61.0073 0.06
  62.0151 C5H2+ 2 62.0151 0.14
  63.0229 C5H3+ 2 63.0229 0.06
  64.0308 C5H4+ 2 64.0308 0.13
  65.0386 C5H5+ 2 65.0386 0.21
  66.9745 CHClF+ 1 66.9745 -0.33
  70.04 C2H4N3+ 1 70.04 -0.05
  71.9761 C3HCl+ 1 71.9761 0.15
  72.9839 C3H2Cl+ 1 72.984 -0.33
  74.0151 C6H2+ 2 74.0151 -0.56
  74.9996 C3H4Cl+ 1 74.9996 -0.19
  75.0229 C6H3+ 2 75.0229 -0.75
  76.0307 C6H4+ 2 76.0308 -0.81
  79.0178 C5H3O+ 2 79.0178 -0.77
  81.0135 C5H2F+ 2 81.0135 -0.18
  82.04 C3H4N3+ 1 82.04 -0.04
  82.945 CHCl2+ 1 82.945 -0.14
  83.0292 C5H4F+ 2 83.0292 -0.06
  86.0151 C7H2+ 2 86.0151 -0.37
  87.023 C7H3+ 2 87.0229 0.5
  88.0308 C7H4+ 2 88.0308 0.1
  89.0386 C2H4FN3+ 2 89.0384 2.06
  90.0464 C7H6+ 2 90.0464 0.32
  90.9746 C3HClF+ 1 90.9745 0.96
  95.0492 C6H7O+ 3 95.0491 0.41
  96.984 C5H2Cl+ 2 96.984 0.47
  98.9996 C5H4Cl+ 2 98.9996 0.06
  102.0464 C8H6+ 2 102.0464 -0.41
  105.0449 C6H5N2+ 1 105.0447 1.67
  106.945 C3HCl2+ 1 106.945 0.08
  107.0292 C7H4F+ 2 107.0292 0.24
  108.9607 C3H3Cl2+ 1 108.9606 0.53
  113.0386 C9H5+ 2 113.0386 0.12
  114.0464 C9H6+ 2 114.0464 0.25
  115.0543 C9H7+ 2 115.0542 0.38
  118.0416 C8H6O+ 3 118.0413 1.98
  120.0206 C4H7ClNO+ 1 120.0211 -4.07
  122.9996 C7H4Cl+ 2 122.9996 0.13
  124.0076 C7H5Cl+ 2 124.0074 1.05
  132.057 C9H8O+ 3 132.057 0.56
  132.9606 C5H3Cl2+ 2 132.9606 0.14
  133.0448 C9H6F+ 2 133.0448 0.11
  158.9764 C2H4Cl2FN3+ 2 158.9761 2.06
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  50.015 24226.6 5
  51.0041 304650.9 67
  53.0022 30732.1 6
  57.0135 41127 9
  61.0073 177333.6 39
  62.0151 1010418.2 224
  63.0229 2293092.8 508
  64.0308 34861.1 7
  65.0386 162780.1 36
  66.9745 20680.5 4
  70.04 822845.8 182
  71.9761 10327.3 2
  72.9839 3086161.2 684
  74.0151 62917.5 13
  74.9996 36148.1 8
  75.0229 84041.2 18
  76.0307 21069.3 4
  79.0178 56990.2 12
  81.0135 16412.8 3
  82.04 4527.4 1
  82.945 291099.7 64
  83.0292 24436.8 5
  86.0151 90407.5 20
  87.023 199460.9 44
  88.0308 319927.3 70
  89.0386 4504824 999
  90.0464 16473.5 3
  90.9746 15342.2 3
  95.0492 15834.5 3
  96.984 705531.2 156
  98.9996 511930.8 113
  102.0464 18932.8 4
  105.0449 10431.4 2
  106.945 84589.4 18
  107.0292 77093.7 17
  108.9607 17180.8 3
  113.0386 80363.1 17
  114.0464 19245.7 4
  115.0543 496264.7 110
  118.0416 4864.7 1
  120.0206 64785.5 14
  122.9996 415573.3 92
  124.0076 45745.4 10
  132.057 17475.6 3
  132.9606 118911.7 26
  133.0448 46797.5 10
  158.9764 11853.4 2
//