ACCESSION: MSBNK-UFZ-WANA006105070APH
RECORD_TITLE: Imazalil; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 8.302 min

MS$FOCUSED_ION: BASE_PEAK 297.0568
MS$FOCUSED_ION: PRECURSOR_M/Z 297.0556
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 38132508
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$SPLASH: splash10-0002-1290000000-254af7523513272b209c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0445 C3H5N2+ 1 69.0447 -3.31
  109.076 C6H9N2+ 1 109.076 -0.51
  158.9763 C7H5Cl2+ 1 158.9763 0.05
  172.9919 C8H7Cl2+ 1 172.9919 0.04
  176.0387 C11H9Cl+ 1 176.0387 0.11
  184.992 C9H7Cl2+ 1 184.9919 0.45
  199.0075 C10H9Cl2+ 1 199.0076 -0.18
  200.9868 C9H7Cl2O+ 1 200.9868 -0.11
  211.0076 C11H9Cl2+ 1 211.0076 -0.09
  229.0184 C11H11Cl2O+ 1 229.0181 0.9
  255.0086 C11H9Cl2N2O+ 1 255.0086 -0.31
  297.0555 C14H15Cl2N2O+ 1 297.0556 -0.36
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  69.0445 1369862 153
  109.076 753040.8 84
  158.9763 1544250 172
  172.9919 205682.2 22
  176.0387 534490.4 59
  184.992 202872.7 22
  199.0075 125233.3 14
  200.9868 984001.2 110
  211.0076 219033.3 24
  229.0184 86808 9
  255.0086 744213 83
  297.0555 8936104 999
//