ACCESSION: MSBNK-UFZ-WANA006125AF82PH
RECORD_TITLE: Imazalil; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a4i-4900000000-046ed7c5e4d8c4022dea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0416 C4H5N+ 1 67.0417 -1.41
  68.0492 C4H6N+ 1 68.0495 -4.02
  69.0446 C3H5N2+ 1 69.0447 -2.32
  81.0447 C4H5N2+ 1 81.0447 -0.81
  82.0525 C4H6N2+ 1 82.0525 -0.79
  82.0651 C5H8N+ 1 82.0651 -0.26
  102.0464 C8H6+ 1 102.0464 0.22
  109.0762 C6H9N2+ 1 109.076 1.36
  115.0541 C9H7+ 1 115.0542 -0.67
  122.9996 C7H4Cl+ 1 122.9996 -0.35
  125.0152 C7H6Cl+ 1 125.0153 -0.59
  128.0627 C10H8+ 1 128.0621 4.8
  129.0699 C10H9+ 1 129.0699 0.15
  137.0154 C8H6Cl+ 1 137.0153 0.75
  138.0231 C8H7Cl+ 1 138.0231 0.3
  141.0698 C11H9+ 1 141.0699 -0.75
  149.0154 C9H6Cl+ 1 149.0153 0.94
  150.023 C9H7Cl+ 1 150.0231 -0.7
  158.9763 C7H5Cl2+ 1 158.9763 -0.12
  171.9842 C8H6Cl2+ 1 171.9841 0.64
  172.9918 C8H7Cl2+ 1 172.9919 -0.6
  176.0389 C11H9Cl+ 1 176.0387 1.03
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  67.0416 71141 24
  68.0492 29689.4 10
  69.0446 1050110.8 357
  81.0447 655281.1 223
  82.0525 167017.5 56
  82.0651 112046.3 38
  102.0464 79096.3 26
  109.0762 75295.5 25
  115.0541 72253.4 24
  122.9996 276569.2 94
  125.0152 43263.3 14
  128.0627 20183.1 6
  129.0699 104213.9 35
  137.0154 90797.5 30
  138.0231 117199.8 39
  141.0698 357720.4 121
  149.0154 40372.7 13
  150.023 43533.5 14
  158.9763 2933397.5 999
  171.9842 30564.4 10
  172.9918 234367.5 79
  176.0389 57221.9 19
//