ACCESSION: MSBNK-UFZ-WANA0061155BE0PH
RECORD_TITLE: Imazalil; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 8.401 min

MS$FOCUSED_ION: BASE_PEAK 297.0569
MS$FOCUSED_ION: PRECURSOR_M/Z 297.0556
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16059361
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$SPLASH: splash10-0a4i-2900000000-baa9bf10fe511cd7e487
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0447 C3H5N2+ 1 69.0447 -0.77
  81.0448 C4H5N2+ 1 81.0447 0.93
  82.0525 C4H6N2+ 1 82.0525 -0.09
  82.0652 C5H8N+ 1 82.0651 0.72
  109.0762 C6H9N2+ 1 109.076 1.23
  141.07 C11H9+ 1 141.0699 0.84
  149.0158 C9H6Cl+ 1 149.0153 3.79
  150.0233 C9H7Cl+ 1 150.0231 1.41
  158.9765 C7H5Cl2+ 1 158.9763 1.4
  163.0314 C10H8Cl+ 1 163.0309 3.17
  164.0389 C10H9Cl+ 1 164.0387 1.2
  172.9921 C8H7Cl2+ 1 172.9919 0.92
  175.0313 C11H8Cl+ 1 175.0309 2.28
  176.0389 C11H9Cl+ 1 176.0387 1.23
  184.9916 C9H7Cl2+ 1 184.9919 -1.77
  186.9714 C8H5Cl2O+ 1 186.9712 1.01
  199.0073 C10H9Cl2+ 1 199.0076 -1.35
  200.9872 C9H7Cl2O+ 1 200.9868 1.61
  203.0373 C11H8ClN2+ 2 203.0371 1.05
  211.0074 C11H9Cl2+ 1 211.0076 -0.7
  255.0089 C11H9Cl2N2O+ 1 255.0086 0.99
  297.0551 C14H15Cl2N2O+ 1 297.0556 -1.56
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  69.0447 74508.2 334
  81.0448 36730.4 164
  82.0525 6397.9 28
  82.0652 9528.4 42
  109.0762 49888.5 223
  141.07 8302.3 37
  149.0158 2807.4 12
  150.0233 4485.1 20
  158.9765 222790.6 999
  163.0314 1190.3 5
  164.0389 5456.7 24
  172.9921 46236.1 207
  175.0313 3552.8 15
  176.0389 40120.8 179
  184.9916 3353.6 15
  186.9714 5108.2 22
  199.0073 2505 11
  200.9872 11432.3 51
  203.0373 2976.2 13
  211.0074 1538 6
  255.0089 19431 87
  297.0551 1414 6
//