ACCESSION: MSBNK-UFZ-WANA006113D9F1PH
RECORD_TITLE: Imazalil; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0a4i-2920000000-68575ad1d34254c62119
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0446 C3H5N2+ 1 69.0447 -2.1
  81.0447 C4H5N2+ 1 81.0447 -0.58
  82.0524 C4H6N2+ 1 82.0525 -1.29
  82.0651 C5H8N+ 1 82.0651 -0.86
  109.076 C6H9N2+ 1 109.076 0.11
  141.07 C11H9+ 1 141.0699 0.84
  149.0152 C9H6Cl+ 1 149.0153 -0.41
  150.0231 C9H7Cl+ 1 150.0231 -0.01
  158.9763 C7H5Cl2+ 1 158.9763 0.25
  164.0387 C10H9Cl+ 1 164.0387 -0.38
  172.9919 C8H7Cl2+ 1 172.9919 0.04
  175.0308 C11H8Cl+ 1 175.0309 -0.77
  176.0388 C11H9Cl+ 1 176.0387 0.19
  182.976 C9H5Cl2+ 1 182.9763 -1.65
  184.992 C9H7Cl2+ 1 184.9919 0.21
  186.9713 C8H5Cl2O+ 1 186.9712 0.52
  199.0074 C10H9Cl2+ 1 199.0076 -1.12
  200.9868 C9H7Cl2O+ 1 200.9868 -0.06
  203.0374 C11H8ClN2+ 2 203.0371 1.88
  211.0075 C11H9Cl2+ 1 211.0076 -0.2
  255.0086 C11H9Cl2N2O+ 1 255.0086 -0.02
  297.0556 C14H15Cl2N2O+ 1 297.0556 0.08
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  69.0446 128875.2 427
  81.0447 39031.5 129
  82.0524 4997.7 16
  82.0651 9910 32
  109.076 111703.7 370
  141.07 3772.2 12
  149.0152 2969 9
  150.0231 4221.7 13
  158.9763 301372.9 999
  164.0387 8472.6 28
  172.9919 60925.6 201
  175.0308 5489.1 18
  176.0388 75588 250
  182.976 1469.7 4
  184.992 12029.1 39
  186.9713 7818 25
  199.0074 6298.8 20
  200.9868 52706.8 174
  203.0374 4725.5 15
  211.0075 6376.1 21
  255.0086 63339.1 209
  297.0556 26412.5 87
//