ACCESSION: MSBNK-Athens_Univ-AU285802
RECORD_TITLE: Imazalil; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2858

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: 296.0483184
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$LINK: CAS 35554-44-0
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.647 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 297.0561
MS$FOCUSED_ION: PRECURSOR_M/Z 297.0556
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0002-0290000000-a18f814980bab68d15b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  158.9753 C8ClN2+ 2 158.9745 5.55
  159.9784 C7[13]CClN2+ 1 159.9784 0.03
  160.9724 C8[37]ClN2+ 1 160.9721 2.08
  172.9907 C9H2ClN2+ 2 172.9901 3.29
  174.9881 C9H2[37]ClN2+ 1 174.9877 2.4
  176.0378 C11H9Cl+ 2 176.0387 -5.51
  177.0406 C10[13]CH9Cl+ 1 177.0426 -11.67
  178.0351 C11H9[37]Cl+ 1 178.0363 -7.09
  184.9909 C10H2ClN2+ 2 184.9901 4.46
  186.9877 C10H2[37]ClN2+ 1 186.9877 0.18
  199.0069 C10H9Cl2+ 3 199.0076 -3.34
  200.9861 C10H2ClN2O+ 2 200.985 5.56
  201.9896 C9[13]CH2ClN2O+ 1 201.9889 3.21
  202.983 C10H2[37]ClN2O+ 1 202.9826 2.09
  211.0067 C11H9Cl2+ 2 211.0076 -4.11
  213.004 C11H9Cl[37]Cl+ 1 213.0052 -5.53
  229.0175 C11H11Cl2O+ 2 229.0181 -2.66
  255.0083 C11H9Cl2N2O+ 1 255.0086 -1.37
  256.0114 C10[13]CH9Cl2N2O+ 1 256.0125 -4.44
  257.0052 C11H9Cl[37]ClN2O+ 1 257.0062 -3.94
  297.0556 C14H15Cl2N2O+ 1 297.0556 -0.03
  298.0588 C13[13]CH15Cl2N2O+ 1 298.0595 -2.38
  299.0528 C14H15Cl[37]ClN2O+ 1 299.0532 -1.27
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  158.9753 243576 218
  159.9784 14856 13
  160.9724 127160 114
  172.9907 27148 24
  174.9881 14460 12
  176.0378 81560 73
  177.0406 8956 8
  178.0351 16248 14
  184.9909 18816 16
  186.9877 9300 8
  199.0069 14788 13
  200.9861 126716 113
  201.9896 11632 10
  202.983 67292 60
  211.0067 20096 18
  213.004 12248 10
  229.0175 10684 9
  255.0083 110984 99
  256.0114 12860 11
  257.0052 60812 54
  297.0556 1113432 999
  298.0588 133948 120
  299.0528 570148 511
//