ACCESSION: MSBNK-Eawag-EQ370008
RECORD_TITLE: Bromuconazole; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 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$SPLASH: splash10-00dr-9300000000-9c32e47e552b6e1e9174
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.43
  53.0023 C3HO+ 1 53.0022 1.87
  53.0386 C4H5+ 1 53.0386 0.82
  61.0073 C5H+ 1 61.0073 0.06
  62.0152 C5H2+ 1 62.0151 0.94
  63.023 C5H3+ 1 63.0229 1.17
  64.0308 C5H4+ 1 64.0308 1.07
  65.0386 C5H5+ 1 65.0386 0.21
  66.0465 C5H6+ 1 66.0464 1.49
  70.04 C2H4N3+ 1 70.04 0.95
  72.984 C3H2Cl+ 1 72.984 0.63
  74.0151 C6H2+ 1 74.0151 0.39
  74.9997 C3H4Cl+ 1 74.9996 0.88
  75.023 C6H3+ 1 75.0229 0.45
  76.0308 C6H4+ 1 76.0308 0.64
  78.0464 C6H6+ 1 78.0464 0.62
  79.0178 C5H3O+ 1 79.0178 -0.01
  82.04 C3H4N3+ 1 82.04 0.08
  82.945 CHCl2+ 1 82.945 0.7
  83.9763 C4HCl+ 1 83.9761 1.68
  84.9841 C4H2Cl+ 1 84.984 1.48
  86.0151 C7H2+ 1 86.0151 0.1
  86.9634 C3ClO+ 2 86.9632 1.62
  87.0231 C7H3+ 1 87.0229 1.53
  88.0309 C7H4+ 1 88.0308 1.12
  89.0386 C7H5+ 1 89.0386 0.6
  92.9336 CH2Br+ 1 92.9334 1.95
  93.0337 C6H5O+ 2 93.0335 2.46
  95.0492 C6H7O+ 2 95.0491 0.51
  96.9841 C5H2Cl+ 1 96.984 1.4
  98.9997 C5H4Cl+ 1 98.9996 0.97
  100.0075 C5H5Cl+ 1 100.0074 0.21
  102.0465 C8H6+ 1 102.0464 0.87
  103.0543 C8H7+ 1 103.0542 0.61
  105.0449 C6H5N2+ 1 105.0447 1.57
  106.9451 C3HCl2+ 1 106.945 1.29
  108.9841 C6H2Cl+ 1 108.984 1.34
  109.9919 C6H3Cl+ 1 109.9918 1.01
  113.0386 C9H5+ 1 113.0386 0.03
  115.0544 C9H7+ 1 115.0542 1.16
  118.9493 C3H4Br+ 1 118.9491 2.2
  120.0207 C4H7ClNO+ 1 120.0211 -2.82
  121.0285 C4H8ClNO+ 1 121.0289 -2.92
  122.9997 C7H4Cl+ 1 122.9996 1.02
  124.0076 C7H5Cl+ 1 124.0074 1.38
  126.0466 C10H6+ 1 126.0464 1.26
  127.0543 C10H7+ 1 127.0542 0.5
  128.0622 C10H8+ 1 128.0621 1.08
  129.0701 C10H9+ 1 129.0699 1.65
  132.0571 C9H8O+ 2 132.057 1.01
  132.9608 C5H3Cl2+ 1 132.9606 1.19
  139.0543 C11H7+ 1 139.0542 0.46
  144.9608 C6H3Cl2+ 1 144.9606 1.5
  145.0649 C10H9O+ 2 145.0648 0.96
  149.0155 C9H6Cl+ 1 149.0153 1.58
  155.0606 C10H7N2+ 1 155.0604 1.32
  155.9972 C4H8Cl2NO+ 1 155.9977 -3.63
  158.9765 C7H5Cl2+ 1 158.9763 1.31
  172.967 C6H3Cl2N2+ 2 172.9668 1.27
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  50.0151 3786.8 1
  53.0023 7355.2 3
  53.0386 4969.3 2
  61.0073 18456.2 7
  62.0152 121936.3 52
  63.023 389061.6 166
  64.0308 8911.6 3
  65.0386 9239.8 3
  66.0465 4197.8 1
  70.04 351025.9 150
  72.984 972311.7 416
  74.0151 364293.4 155
  74.9997 26571.1 11
  75.023 50971.4 21
  76.0308 7198.1 3
  78.0464 6296.7 2
  79.0178 10781.2 4
  82.04 5712.5 2
  82.945 69612.8 29
  83.9763 6566.1 2
  84.9841 15252.6 6
  86.0151 7485.2 3
  86.9634 33583.1 14
  87.0231 42830 18
  88.0309 86620.7 37
  89.0386 2333744.2 999
  92.9336 14663.2 6
  93.0337 4122.9 1
  95.0492 12936.5 5
  96.9841 320194.9 137
  98.9997 547965.8 234
  100.0075 5780.6 2
  102.0465 18724.9 8
  103.0543 5211.6 2
  105.0449 7011.2 3
  106.9451 22083.2 9
  108.9841 271576.9 116
  109.9919 15887 6
  113.0386 7883.8 3
  115.0544 31578 13
  118.9493 3661.2 1
  120.0207 44787.2 19
  121.0285 3687.4 1
  122.9997 787234.9 336
  124.0076 205688.8 88
  126.0466 20593 8
  127.0543 21198.4 9
  128.0622 123481 52
  129.0701 6765.8 2
  132.0571 4345.9 1
  132.9608 201070.2 86
  139.0543 12555.7 5
  144.9608 9806.4 4
  145.0649 14694.8 6
  149.0155 11238.6 4
  155.0606 25866.6 11
  155.9972 7769.2 3
  158.9765 171470.7 73
  172.967 19935 8
//