ACCESSION: MSBNK-UFZ-WANA006111C9CFPH
RECORD_TITLE: Imazalil; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-0a4i-2960000000-0e28fcbfb7c26df29e0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0446 C3H5N2+ 1 69.0447 -2.32
  81.0447 C4H5N2+ 1 81.0447 -0.1
  82.065 C5H8N+ 1 82.0651 -1.98
  109.076 C6H9N2+ 1 109.076 -0.1
  158.9763 C7H5Cl2+ 1 158.9763 0.06
  163.031 C10H8Cl+ 1 163.0309 0.74
  164.0388 C10H9Cl+ 1 164.0387 0.36
  172.9919 C8H7Cl2+ 1 172.9919 -0.22
  175.0312 C11H8Cl+ 1 175.0309 1.84
  176.0387 C11H9Cl+ 1 176.0387 0.11
  182.9767 C9H5Cl2+ 1 182.9763 2.44
  184.9919 C9H7Cl2+ 1 184.9919 -0.04
  186.9714 C8H5Cl2O+ 1 186.9712 1.17
  199.0076 C10H9Cl2+ 1 199.0076 -0.12
  200.9868 C9H7Cl2O+ 1 200.9868 -0.13
  203.0369 C11H8ClN2+ 2 203.0371 -0.83
  211.0076 C11H9Cl2+ 1 211.0076 0.24
  229.0187 C11H11Cl2O+ 1 229.0181 2.28
  255.0086 C11H9Cl2N2O+ 1 255.0086 -0.14
  297.0556 C14H15Cl2N2O+ 1 297.0556 -0.13
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  69.0446 309303.9 573
  81.0447 38868.1 72
  82.065 7475.1 13
  109.076 259594 481
  158.9763 538757.1 999
  163.031 3015 5
  164.0388 10097.2 18
  172.9919 80188.2 148
  175.0312 6963.1 12
  176.0387 149802 277
  182.9767 5199.2 9
  184.9919 38784.2 71
  186.9714 8939.8 16
  199.0076 36184.9 67
  200.9868 200377.8 371
  203.0369 9772.2 18
  211.0076 34852.1 64
  229.0187 7116.6 13
  255.0086 177896.3 329
  297.0556 415020.4 769
//