ACCESSION: MSBNK-Athens_Univ-AU285803
RECORD_TITLE: Imazalil; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.664 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$FOCUSED_ION: BASE_PEAK 169.075
MS$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$SPLASH: splash10-0a4i-0920000000-1cae1217ac4fea549edb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.9984 C7H4Cl+ 1 122.9996 -10.02
  128.0608 C10H8+ 1 128.0621 -9.6
  129.0687 C10H9+ 1 129.0699 -9.23
  137.0135 C9HN2+ 2 137.0134 0.38
  138.0218 C9H2N2+ 2 138.0212 3.88
  141.0685 C11H9+ 1 141.0699 -9.46
  149.0145 C9H6Cl+ 2 149.0153 -4.76
  150.0222 C9H7Cl+ 2 150.0231 -5.56
  158.975 C8ClN2+ 2 158.9745 3.37
  159.9783 C7[13]CClN2+ 1 159.9784 -0.2
  160.9719 C8[37]ClN2+ 1 160.9721 -0.64
  161.975 C5H4Cl2N2+ 2 161.9746 2.68
  163.0291 C11H3N2+ 2 163.0291 0.18
  164.0372 C10H9Cl+ 2 164.0387 -9.3
  166.0329 C10H9[37]Cl+ 1 166.0363 -20.71
  172.9905 C8H7Cl2+ 2 172.9919 -8.46
  173.9941 C7[13]CH7Cl2+ 1 173.9958 -10.01
  174.9876 C8H7Cl[37]Cl+ 1 174.9895 -10.82
  175.0289 C12H3N2+ 2 175.0291 -0.86
  176.0374 C11H9Cl+ 2 176.0387 -7.64
  177.0402 C10[13]CH9Cl+ 1 177.0426 -13.69
  178.0344 C11H9[37]Cl+ 1 178.0363 -10.78
  182.9758 C9H5Cl2+ 2 182.9763 -2.67
  184.9902 C9H7Cl2+ 2 184.9919 -9.52
  186.9695 C8H5Cl2O+ 2 186.9712 -8.83
  186.987 C9H7Cl[37]Cl+ 1 186.9895 -13.41
  188.9667 C8H5Cl[37]ClO+ 1 188.9688 -11.15
  195.9823 C11HClN2+ 2 195.9823 0.01
  199.006 C11H4ClN2+ 3 199.0058 1.22
  200.9854 C9H7Cl2O+ 2 200.9868 -7.21
  201.9888 C8[13]CH7Cl2O+ 1 201.9908 -9.71
  202.9825 C9H7Cl[37]ClO+ 1 202.9844 -9.61
  203.0357 C14H5NO+ 3 203.0366 -4.32
  211.0065 C11H9Cl2+ 2 211.0076 -5.35
  213.0037 C11H9Cl[37]Cl+ 1 213.0052 -6.84
  239.0134 C14H6ClNO+ 2 239.0132 0.77
  255.0078 C11H9Cl2N2O+ 1 255.0086 -3.43
  256.0102 C10[13]CH9Cl2N2O+ 1 256.0125 -9.25
  257.0052 C11H9Cl[37]ClN2O+ 1 257.0062 -4.25
  297.0547 C14H15Cl2N2O+ 1 297.0556 -3.12
  298.0577 C13[13]CH15Cl2N2O+ 1 298.0595 -6.07
  299.0516 C14H15Cl[37]ClN2O+ 1 299.0532 -5.18
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  122.9984 3244 12
  128.0608 1364 5
  129.0687 2736 10
  137.0135 1768 6
  138.0218 1572 5
  141.0685 12380 45
  149.0145 2920 10
  150.0222 5532 20
  158.975 269308 999
  159.9783 17636 65
  160.9719 141156 523
  161.975 6500 24
  163.0291 2264 8
  164.0372 7888 29
  166.0329 2204 8
  172.9905 49672 184
  173.9941 4752 17
  174.9876 27568 102
  175.0289 4904 18
  176.0374 59424 220
  177.0402 7144 26
  178.0344 13728 50
  182.9758 1932 7
  184.9902 6032 22
  186.9695 6268 23
  186.987 3696 13
  188.9667 3692 13
  195.9823 1648 6
  199.006 5592 20
  200.9854 31844 118
  201.9888 3108 11
  202.9825 18972 70
  203.0357 4224 15
  211.0065 3824 14
  213.0037 2392 8
  239.0134 1532 5
  255.0078 48624 180
  256.0102 7880 29
  257.0052 30800 114
  297.0547 20256 75
  298.0577 4004 14
  299.0516 13168 48
//