ACCESSION: MSBNK-Eawag-EQ370009
RECORD_TITLE: Bromuconazole; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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 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$SPLASH: splash10-022i-9100000000-986ec35ff52d7ce6a4c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.43
  53.0023 C3HO+ 1 53.0022 1.3
  53.0386 C4H5+ 1 53.0386 1.38
  61.0073 C5H+ 1 61.0073 1.04
  62.0152 C5H2+ 1 62.0151 1.27
  63.023 C5H3+ 1 63.0229 1.01
  64.0308 C5H4+ 1 64.0308 1.07
  65.0386 C5H5+ 1 65.0386 0.21
  66.0465 C5H6+ 1 66.0464 1.19
  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
  75.023 C6H3+ 1 75.0229 0.45
  76.0308 C6H4+ 1 76.0308 0.77
  77.0385 C6H5+ 1 77.0386 -0.86
  78.0465 C6H6+ 1 78.0464 0.75
  79.0179 C5H3O+ 1 79.0178 0.62
  82.04 C3H4N3+ 1 82.04 0.81
  82.945 CHCl2+ 1 82.945 0.82
  83.9762 C4HCl+ 1 83.9761 1.32
  84.984 C4H2Cl+ 1 84.984 0.66
  86.0152 C7H2+ 1 86.0151 0.68
  86.9634 C3ClO+ 2 86.9632 1.62
  87.0231 C7H3+ 1 87.0229 1.53
  88.0309 C7H4+ 1 88.0308 1.23
  89.0386 C7H5+ 1 89.0386 0.71
  92.9335 CH2Br+ 1 92.9334 0.98
  95.0492 C6H7O+ 2 95.0491 0.51
  96.9841 C5H2Cl+ 1 96.984 1.5
  98.0153 C8H2+ 1 98.0151 1.72
  98.9997 C5H4Cl+ 1 98.9996 0.97
  102.0465 C8H6+ 1 102.0464 1.06
  105.0449 C6H5N2+ 1 105.0447 1.38
  106.9451 C3HCl2+ 1 106.945 1.39
  106.9487 C2H4Br+ 1 106.9491 -3.63
  108.9841 C6H2Cl+ 1 108.984 1.25
  109.9919 C6H3Cl+ 1 109.9918 0.73
  113.0387 C9H5+ 1 113.0386 0.83
  114.0464 C9H6+ 1 114.0464 0.42
  115.0543 C9H7+ 1 115.0542 1.07
  120.0207 C4H7ClNO+ 1 120.0211 -2.9
  122.9997 C7H4Cl+ 1 122.9996 1.1
  124.0076 C7H5Cl+ 1 124.0074 1.62
  126.0466 C10H6+ 1 126.0464 1.73
  127.0543 C10H7+ 1 127.0542 0.97
  128.0622 C10H8+ 1 128.0621 0.92
  129.0449 C8H5N2+ 1 129.0447 1.13
  132.0571 C9H8O+ 2 132.057 0.79
  132.9608 C5H3Cl2+ 1 132.9606 1.19
  139.0544 C11H7+ 1 139.0542 1.17
  145.0649 C10H9O+ 2 145.0648 0.4
  149.0155 C9H6Cl+ 1 149.0153 1.58
  155.0604 C10H7N2+ 1 155.0604 0.42
  158.9765 C7H5Cl2+ 1 158.9763 1.37
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  50.0151 9415.4 5
  53.0023 15785.8 8
  53.0386 6621.6 3
  61.0073 57324.8 31
  62.0152 315527 173
  63.023 825973.2 454
  64.0308 7910.3 4
  65.0386 8607.9 4
  66.0465 3410.7 1
  70.04 166143.3 91
  72.984 1185468.6 651
  74.0151 571506.8 314
  74.9997 14682.9 8
  75.023 98169.6 53
  76.0308 12554.6 6
  77.0385 6074.3 3
  78.0465 12271.1 6
  79.0179 35750.8 19
  82.04 3978 2
  82.945 109181.5 60
  83.9762 14710.7 8
  84.984 16867.1 9
  86.0152 27889.9 15
  86.9634 5507 3
  87.0231 60166.3 33
  88.0309 90700.9 49
  89.0386 1817294.2 999
  92.9335 19611.9 10
  95.0492 17180 9
  96.9841 276319.3 151
  98.0153 4992.4 2
  98.9997 230807.7 126
  102.0465 29951.3 16
  105.0449 11932.7 6
  106.9451 34114.2 18
  106.9487 2045.5 1
  108.9841 100949.8 55
  109.9919 7258.3 3
  113.0387 14338.3 7
  114.0464 2056.6 1
  115.0543 21396.1 11
  120.0207 32686.4 17
  122.9997 207048.6 113
  124.0076 29191.5 16
  126.0466 13982.4 7
  127.0543 13139 7
  128.0622 67712.1 37
  129.0449 3269.5 1
  132.0571 3413.4 1
  132.9608 63623.4 34
  139.0544 6414 3
  145.0649 8936.8 4
  149.0155 4731 2
  155.0604 14338.9 7
  158.9765 15402.7 8
//