ACCESSION: MSBNK-UFZ-WANA0061213166PH
RECORD_TITLE: Imazalil; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Imazalil
CH$NAME: Enilconazole
CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₄Cl₂N₂O
CH$EXACT_MASS: 296.048318428
CH$SMILES: ClC1=CC=C(C(CN2C=CN=C2)OCC=C)C(Cl)=C1
CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2
CH$LINK: CAS 33586-66-2
CH$LINK: CHEBI 83829
CH$LINK: KEGG C18739
CH$LINK: PUBCHEM CID:37175
CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 34116
CH$LINK: COMPTOX DTXSID8024151

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.313 min

MS$FOCUSED_ION: BASE_PEAK 297.0566
MS$FOCUSED_ION: PRECURSOR_M/Z 297.0556
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 46708960
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 3.11.2

PK$SPLASH: splash10-0a4i-3900000000-38e12aeab7d651d23d3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0415 C4H5N+ 1 67.0417 -2.66
  69.0445 C3H5N2+ 1 69.0447 -2.76
  80.0494 C5H6N+ 1 80.0495 -1.54
  81.0446 C4H5N2+ 1 81.0447 -1.37
  82.0524 C4H6N2+ 1 82.0525 -1.25
  82.0651 C5H8N+ 1 82.0651 -0.73
  109.076 C6H9N2+ 1 109.076 -0.39
  122.9993 C7H4Cl+ 1 122.9996 -2.45
  129.0697 C10H9+ 1 129.0699 -1.27
  137.0154 C8H6Cl+ 1 137.0153 0.75
  138.023 C8H7Cl+ 1 138.0231 -0.81
  141.0698 C11H9+ 1 141.0699 -0.64
  149.0152 C9H6Cl+ 1 149.0153 -0.6
  150.023 C9H7Cl+ 1 150.0231 -0.8
  158.9762 C7H5Cl2+ 1 158.9763 -0.31
  164.0385 C10H9Cl+ 1 164.0387 -1.44
  171.9843 C8H6Cl2+ 1 171.9841 0.9
  172.9918 C8H7Cl2+ 1 172.9919 -0.6
  175.031 C11H8Cl+ 1 175.0309 0.51
  176.0387 C11H9Cl+ 1 176.0387 -0.27
  182.9766 C9H5Cl2+ 1 182.9763 1.53
  186.971 C8H5Cl2O+ 1 186.9712 -1.13
  200.9866 C9H7Cl2O+ 1 200.9868 -1.28
  203.0372 C11H8ClN2+ 2 203.0371 0.58
  255.0084 C11H9Cl2N2O+ 1 255.0086 -1.08
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  67.0415 34862.3 9
  69.0445 1264702.1 326
  80.0494 22070.9 5
  81.0446 672994.1 173
  82.0524 138391.4 35
  82.0651 219768.2 56
  109.076 490546.9 126
  122.9993 32257.9 8
  129.0697 72869.2 18
  137.0154 76683.6 19
  138.023 57572.3 14
  141.0698 271696 70
  149.0152 30897.5 7
  150.023 88847.9 22
  158.9762 3866326 999
  164.0385 91426.6 23
  171.9843 31484.9 8
  172.9918 721811.1 186
  175.031 44238 11
  176.0387 408176.3 105
  182.9766 22824.1 5
  186.971 63156.6 16
  200.9866 44089.6 11
  203.0372 42937.3 11
  255.0084 155365.7 40
//