ACCESSION: MSBNK-Eawag-EQ370007
RECORD_TITLE: Bromuconazole; 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 3700

CH$NAME: Bromuconazole
CH$NAME: 1-[[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₂BrCl₂N₃O
CH$EXACT_MASS: 374.95408
CH$SMILES: C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br
CH$IUPAC: InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2
CH$LINK: CAS 116255-48-2
CH$LINK: CHEBI 81900
CH$LINK: KEGG C18704
CH$LINK: PUBCHEM CID:3444
CH$LINK: INCHIKEY HJJVPARKXDDIQD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3326
CH$LINK: COMPTOX DTXSID9032531

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 10.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 377.9586
MS$FOCUSED_ION: PRECURSOR_M/Z 375.9614
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$SPLASH: splash10-05fr-7900000000-be259d3468637daf07a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 1.95
  61.0073 C5H+ 1 61.0073 0.55
  62.0151 C5H2+ 1 62.0151 0.14
  63.023 C5H3+ 1 63.0229 0.85
  64.0308 C5H4+ 1 64.0308 1.23
  65.0387 C5H5+ 1 65.0386 1.13
  68.0258 C4H4O+ 1 68.0257 1.38
  70.04 C2H4N3+ 1 70.04 0.81
  72.984 C3H2Cl+ 1 72.984 0.77
  74.0151 C6H2+ 1 74.0151 0.39
  74.9997 C3H4Cl+ 1 74.9996 0.61
  75.0229 C6H3+ 1 75.0229 0.18
  76.0309 C6H4+ 1 76.0308 1.29
  82.04 C3H4N3+ 1 82.04 0.08
  82.945 CHCl2+ 1 82.945 0.46
  84.9841 C4H2Cl+ 1 84.984 1.72
  86.9634 C3ClO+ 2 86.9632 1.51
  87.0231 C7H3+ 1 87.0229 1.76
  88.0308 C7H4+ 1 88.0308 1
  89.0386 C7H5+ 1 89.0386 0.71
  92.0258 C6H4O+ 2 92.0257 1.13
  92.9336 CH2Br+ 1 92.9334 1.63
  93.0336 C6H5O+ 2 93.0335 1.6
  95.0493 C6H7O+ 2 95.0491 1.46
  96.9841 C5H2Cl+ 1 96.984 1.4
  98.9997 C5H4Cl+ 1 98.9996 0.97
  100.0075 C5H5Cl+ 1 100.0074 0.91
  102.0465 C8H6+ 1 102.0464 0.87
  103.0543 C8H7+ 1 103.0542 1.2
  106.9451 C3HCl2+ 1 106.945 1.2
  106.9488 C2H4Br+ 1 106.9491 -3.17
  108.9841 C6H2Cl+ 1 108.984 1.43
  109.9918 C6H3Cl+ 1 109.9918 0.64
  112.9791 C5H2ClO+ 2 112.9789 2.05
  113.0155 C6H6Cl+ 1 113.0153 1.91
  115.0544 C9H7+ 1 115.0542 1.16
  118.9494 C3H4Br+ 1 118.9491 2.28
  120.0208 C4H7ClNO+ 1 120.0211 -2.57
  120.9607 C4H3Cl2+ 1 120.9606 0.65
  121.0286 C4H8ClNO+ 1 121.0289 -2.5
  122.9997 C7H4Cl+ 1 122.9996 0.86
  124.0076 C7H5Cl+ 1 124.0074 1.3
  126.0466 C10H6+ 1 126.0464 1.49
  126.9947 C6H4ClO+ 2 126.9945 1.43
  127.0543 C10H7+ 1 127.0542 0.34
  128.0025 C6H5ClO+ 2 128.0023 0.83
  128.0622 C10H8+ 1 128.0621 1.08
  129.07 C10H9+ 1 129.0699 0.72
  132.9608 C5H3Cl2+ 1 132.9606 1.04
  139.0544 C11H7+ 1 139.0542 1.46
  144.9608 C6H3Cl2+ 1 144.9606 1.37
  145.065 C10H9O+ 2 145.0648 1.3
  149.0155 C9H6Cl+ 1 149.0153 1.85
  152.0024 C8H5ClO+ 2 152.0023 0.5
  155.0606 C10H7N2+ 1 155.0604 1.65
  155.9973 C4H8Cl2NO+ 1 155.9977 -2.6
  158.9765 C7H5Cl2+ 1 158.9763 1.18
  162.0233 C10H7Cl+ 2 162.0231 1.36
  162.9713 C6H5Cl2O+ 1 162.9712 0.51
  172.9562 C7H3Cl2O+ 1 172.9555 3.66
  172.967 C6H3Cl2N2+ 2 172.9668 1.39
  182.9764 C9H5Cl2+ 1 182.9763 0.59
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  53.0387 1962.6 1
  61.0073 5037.3 2
  62.0151 22832.6 12
  63.023 120681.2 68
  64.0308 5053.4 2
  65.0387 18759 10
  68.0258 9086.8 5
  70.04 650729.6 370
  72.984 405065 230
  74.0151 120077.6 68
  74.9997 24014.8 13
  75.0229 16704.8 9
  76.0309 2315.7 1
  82.04 7151.3 4
  82.945 20644.7 11
  84.9841 13763.8 7
  86.9634 79386.3 45
  87.0231 17020 9
  88.0308 37360.5 21
  89.0386 1604137.1 912
  92.0258 6213.9 3
  92.9336 15172.9 8
  93.0336 10523.7 5
  95.0493 5123.9 2
  96.9841 165905.9 94
  98.9997 723944.1 411
  100.0075 18780.7 10
  102.0465 8401.3 4
  103.0543 2042.8 1
  106.9451 11076.6 6
  106.9488 1793.5 1
  108.9841 333957.8 189
  109.9918 13199.4 7
  112.9791 2120.7 1
  113.0155 4111.3 2
  115.0544 30091.9 17
  118.9494 8608.1 4
  120.0208 20724.7 11
  120.9607 4752.2 2
  121.0286 5710.2 3
  122.9997 1756451.8 999
  124.0076 600149 341
  126.0466 13818.2 7
  126.9947 8654 4
  127.0543 14630.8 8
  128.0025 9364.4 5
  128.0622 129257.6 73
  129.07 43597.2 24
  132.9608 333215.7 189
  139.0544 12105.8 6
  144.9608 44883.5 25
  145.065 15692.5 8
  149.0155 19341.9 11
  152.0024 2096.3 1
  155.0606 32011.4 18
  155.9973 16508.9 9
  158.9765 1455284.8 827
  162.0233 17419 9
  162.9713 14163.4 8
  172.9562 11032.5 6
  172.967 131744.2 74
  182.9764 4353.3 2
//