ACCESSION: MSBNK-Eawag-EQ372308
RECORD_TITLE: Tetraconazole; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0079-9200000000-5bf00b01f11e070bd97b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0041 CHF2+ 1 51.0041 0.73
  53.0022 C3HO+ 1 53.0022 -0.21
  57.0135 C3H2F+ 1 57.0135 -0.08
  61.0073 C5H+ 2 61.0073 0.06
  62.0151 C5H2+ 2 62.0151 0.14
  63.0229 C5H3+ 2 63.0229 0.21
  64.0307 C5H4+ 2 64.0308 -0.18
  65.0386 C5H5+ 2 65.0386 0.21
  66.9746 CHClF+ 1 66.9745 0.56
  70.04 C2H4N3+ 1 70.04 -0.05
  72.9839 C3H2Cl+ 1 72.984 -0.33
  74.0151 C6H2+ 2 74.0151 -0.16
  74.9996 C3H4Cl+ 1 74.9996 -0.32
  75.0229 C6H3+ 2 75.0229 -0.22
  76.0307 C6H4+ 2 76.0308 -0.81
  79.0178 C5H3O+ 2 79.0178 -1.15
  81.0135 C5H2F+ 2 81.0135 -0.43
  82.945 CHCl2+ 1 82.945 -0.02
  83.0291 C5H4F+ 2 83.0292 -1.14
  86.0151 C7H2+ 2 86.0151 -0.25
  87.023 C7H3+ 2 87.0229 0.38
  88.0308 C7H4+ 2 88.0308 0.32
  89.0386 C2H4FN3+ 2 89.0384 2.06
  90.0464 C7H6+ 2 90.0464 0.43
  90.9746 C3HClF+ 1 90.9745 0.52
  95.0491 C6H7O+ 2 95.0491 -0.33
  96.984 C5H2Cl+ 2 96.984 0.47
  98.9996 C5H4Cl+ 2 98.9996 0.16
  102.0464 C8H6+ 2 102.0464 0.18
  106.945 C3HCl2+ 1 106.945 0.36
  107.0292 C7H4F+ 2 107.0292 0.33
  108.9606 C3H3Cl2+ 1 108.9606 0.07
  113.0386 C9H5+ 2 113.0386 0.12
  114.0464 C9H6+ 2 114.0464 0.16
  115.0543 C9H7+ 2 115.0542 0.38
  116.9902 C5H3ClF+ 2 116.9902 0.49
  118.0413 C8H6O+ 3 118.0413 0.03
  120.0206 C4H7ClNO+ 1 120.0211 -3.98
  122.9996 C7H4Cl+ 2 122.9996 0.21
  124.0075 C7H5Cl+ 2 124.0074 0.49
  132.057 C9H8O+ 3 132.057 0.41
  132.9607 C5H3Cl2+ 2 132.9606 0.29
  133.0448 C9H6F+ 2 133.0448 -0.04
  149.0152 C9H6Cl+ 3 149.0153 -0.57
  158.9763 C2H4Cl2FN3+ 3 158.9761 1.5
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  51.0041 213282 36
  53.0022 17788.7 3
  57.0135 14360.5 2
  61.0073 49077.2 8
  62.0151 375498.7 63
  63.0229 1128342.6 191
  64.0307 31291.4 5
  65.0386 81304.3 13
  66.9746 14282.9 2
  70.04 1660575 281
  72.9839 2539686 431
  74.0151 22482.6 3
  74.9996 65193.2 11
  75.0229 44657.6 7
  76.0307 6205.3 1
  79.0178 22244.3 3
  81.0135 13458.7 2
  82.945 211091.1 35
  83.0291 14346.8 2
  86.0151 28083.9 4
  87.023 140804.8 23
  88.0308 358420.6 60
  89.0386 5883458.5 999
  90.0464 26006 4
  90.9746 13108.4 2
  95.0491 11570.8 1
  96.984 771817.4 131
  98.9996 1196682.4 203
  102.0464 18082.8 3
  106.945 76044.1 12
  107.0292 98876 16
  108.9606 21160.2 3
  113.0386 99434.2 16
  114.0464 43514.7 7
  115.0543 1092666.4 185
  116.9902 10707.2 1
  118.0413 13383.7 2
  120.0206 80106.6 13
  122.9996 1593595.4 270
  124.0075 349579 59
  132.057 32019 5
  132.9607 465390 79
  133.0448 78538.4 13
  149.0152 35487.3 6
  158.9763 208825 35
//