ACCESSION: MSBNK-Eawag-EQ372307
RECORD_TITLE: Tetraconazole; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-00di-9800000000-7408a2a78813b327e157
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0041 CHF2+ 1 51.0041 0.53
  61.0073 C5H+ 2 61.0073 0.22
  62.0151 C5H2+ 2 62.0151 -0.67
  63.0229 C5H3+ 2 63.0229 -0.1
  64.0307 C5H4+ 2 64.0308 -1.12
  65.0386 C5H5+ 2 65.0386 -0.41
  70.04 C2H4N3+ 1 70.04 -0.19
  71.976 C3HCl+ 1 71.9761 -1.79
  72.9839 C3H2Cl+ 1 72.984 -0.47
  74.9995 C3H4Cl+ 1 74.9996 -0.72
  76.0307 C6H4+ 2 76.0308 -0.94
  79.0179 C5H3O+ 2 79.0178 0.74
  82.945 CHCl2+ 1 82.945 -0.02
  83.0291 C5H4F+ 2 83.0292 -1.14
  87.0229 C7H3+ 2 87.0229 -0.07
  88.0307 C7H4+ 2 88.0308 -0.02
  89.0386 C2H4FN3+ 2 89.0384 1.95
  90.0464 C7H6+ 2 90.0464 0.32
  92.0256 C6H4O+ 2 92.0257 -0.61
  93.0336 C6H5O+ 3 93.0335 0.95
  95.0491 C6H7O+ 2 95.0491 -0.64
  96.984 C5H2Cl+ 2 96.984 0.37
  98.9996 C5H4Cl+ 2 98.9996 -0.04
  100.0074 C5H5Cl+ 2 100.0074 -0.69
  103.0542 C8H7+ 2 103.0542 -0.06
  106.945 C3HCl2+ 1 106.945 0.26
  107.0292 C7H4F+ 2 107.0292 0.14
  108.9607 C3H3Cl2+ 1 108.9606 0.17
  113.0385 C9H5+ 2 113.0386 -0.85
  114.0465 C9H6+ 2 114.0464 0.69
  115.0542 C9H7+ 2 115.0542 0.2
  116.9901 C5H3ClF+ 2 116.9902 -0.79
  118.0413 C8H6O+ 3 118.0413 -0.14
  120.0206 C4H7ClNO+ 1 120.0211 -3.98
  122.9996 C7H4Cl+ 2 122.9996 -0.03
  124.0075 C7H5Cl+ 2 124.0074 0.33
  125.0155 C7H6Cl+ 2 125.0153 1.73
  128.0023 C6H5ClO+ 3 128.0023 -0.26
  132.057 C9H8O+ 3 132.057 -0.05
  132.9606 C5H3Cl2+ 2 132.9606 0.14
  133.0448 C9H6F+ 2 133.0448 0.19
  139.0057 C6H4ClN2+ 2 139.0058 -0.38
  140.9903 C7H3ClF+ 2 140.9902 0.55
  141.9982 C7H4ClF+ 2 141.998 1.43
  149.0153 C9H6Cl+ 3 149.0153 0.11
  155.9972 C4H8Cl2NO+ 1 155.9977 -3.5
  158.9763 C2H4Cl2FN3+ 3 158.9761 1.5
  176.9668 C7H4Cl2F+ 3 176.9669 -0.17
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  51.0041 136357.3 31
  61.0073 13218.4 3
  62.0151 82059.6 18
  63.0229 352894.9 81
  64.0307 14700.1 3
  65.0386 37931.2 8
  70.04 3067899.5 707
  71.976 4583.1 1
  72.9839 1190185.6 274
  74.9995 59692.3 13
  76.0307 6822.8 1
  79.0179 5168.3 1
  82.945 53988.4 12
  83.0291 5202.6 1
  87.0229 53146.3 12
  88.0307 198150.8 45
  89.0386 4333088 999
  90.0464 36765.4 8
  92.0256 18988.6 4
  93.0336 24933.5 5
  95.0491 6673.3 1
  96.984 445783.5 102
  98.9996 1847942.6 426
  100.0074 22462.3 5
  103.0542 6625.6 1
  106.945 22702.1 5
  107.0292 67382.4 15
  108.9607 16256.3 3
  113.0385 48012.2 11
  114.0465 77779.9 17
  115.0542 1587071.4 365
  116.9901 16486.7 3
  118.0413 18961.5 4
  120.0206 38002.4 8
  122.9996 4289540.5 988
  124.0075 1437488.1 331
  125.0155 27060.2 6
  128.0023 6723.3 1
  132.057 47933.7 11
  132.9606 845101.1 194
  133.0448 72838.2 16
  139.0057 4483.9 1
  140.9903 34174.4 7
  141.9982 18994.8 4
  149.0153 142495.8 32
  155.9972 22768.1 5
  158.9763 2540021 585
  176.9668 52574 12
//