ACCESSION: MSBNK-Athens_Univ-AU285805
RECORD_TITLE: Imazalil; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 8.637 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$SPLASH: splash10-0bt9-0900000000-5013760c0aee8e12afce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.054 C9H7+ 2 115.0542 -1.57
  122.9988 C7H4Cl+ 1 122.9996 -6.34
  124.0062 C7H5Cl+ 2 124.0074 -9.98
  124.9955 C7H4[37]Cl+ 1 124.9972 -14.01
  125.013 C8HN2+ 2 125.0134 -3.38
  126.0038 C7H5[37]Cl+ 1 126.005 -9.48
  128.0609 C10H8+ 1 128.0621 -9.37
  129.0686 C10H9+ 1 129.0699 -9.93
  130.0717 C9[13]CH9+ 1 130.0738 -15.82
  132.9595 C5H3Cl2+ 1 132.9606 -8.48
  134.9569 C5H3Cl[37]Cl+ 1 134.9582 -10.2
  136.0069 C8H5Cl+ 2 136.0074 -3.68
  137.0138 C8H6Cl+ 2 137.0153 -10.68
  138.022 C8H7Cl+ 2 138.0231 -7.99
  139.0112 C8H6[37]Cl+ 1 139.0129 -12.24
  139.0257 C7[13]CH7Cl+ 1 139.027 -9.21
  139.0535 C11H7+ 2 139.0542 -5.56
  140.0187 C8H7[37]Cl+ 1 140.0207 -14.22
  140.0601 C11H8+ 1 140.0621 -14.25
  141.0689 C11H9+ 1 141.0699 -7.21
  142.0721 C10[13]CH9+ 1 142.0738 -11.97
  149.0147 C9H6Cl+ 2 149.0153 -3.93
  150.0213 C10H2N2+ 2 150.0212 0.3
  151.0116 C9H6[37]Cl+ 1 151.0129 -8.33
  155.058 C10H7N2+ 1 155.0604 -15.1
  158.9753 C7H5Cl2+ 2 158.9763 -6.19
  159.9788 C6[13]CH5Cl2+ 1 159.9802 -8.7
  160.9722 C7H5Cl[37]Cl+ 1 160.9739 -10.3
  161.9751 C5H4Cl2N2+ 2 161.9746 2.96
  162.9696 C7ClN2O+ 2 162.9694 1.37
  164.038 C10H9Cl+ 2 164.0387 -4.56
  165.0099 C9H6ClO+ 3 165.0102 -1.9
  170.9747 C9ClN2+ 2 170.9745 1.45
  171.9834 C8H6Cl2+ 2 171.9841 -3.95
  172.9648 C9ClNO+ 2 172.9663 -8.7
  172.9908 C8H7Cl2+ 2 172.9919 -6.7
  173.9809 C8H6Cl[37]Cl+ 1 173.9817 -4.54
  173.995 C12NO+ 2 173.9974 -14.04
  174.9875 C8H7Cl[37]Cl+ 1 174.9895 -11.34
  175.0298 C11H8Cl+ 2 175.0309 -6.33
  176.0371 C11H9Cl+ 2 176.0387 -9
  177.0315 C11H8[37]Cl+ 1 177.0285 16.82
  178.0355 C11H9[37]Cl+ 1 178.0363 -4.63
  182.9741 C10ClN2+ 2 182.9745 -1.95
  195.9833 C10H6Cl2+ 2 195.9841 -3.87
  203.0364 C14H5NO+ 3 203.0366 -0.97
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  115.054 3920 29
  122.9988 16420 123
  124.0062 5804 43
  124.9955 3952 29
  125.013 1488 11
  126.0038 1560 11
  128.0609 2908 21
  129.0686 6424 48
  130.0717 724 5
  132.9595 3060 23
  134.9569 2020 15
  136.0069 1364 10
  137.0138 4716 35
  138.022 5428 40
  139.0112 1352 10
  139.0257 672 5
  139.0535 2080 15
  140.0187 1544 11
  140.0601 1832 13
  141.0689 22144 166
  142.0721 2656 19
  149.0147 2892 21
  150.0213 1656 12
  151.0116 688 5
  155.058 688 5
  158.9753 132820 999
  159.9788 10968 82
  160.9722 75452 567
  161.9751 3348 25
  162.9696 888 6
  164.038 896 6
  165.0099 1036 7
  170.9747 1076 8
  171.9834 1632 12
  172.9648 672 5
  172.9908 7388 55
  173.9809 1196 8
  173.995 1336 10
  174.9875 4640 34
  175.0298 2188 16
  176.0371 3876 29
  177.0315 880 6
  178.0355 1340 10
  182.9741 1140 8
  195.9833 804 6
  203.0364 1724 12
//