ACCESSION: MSBNK-Athens_Univ-AU285806
RECORD_TITLE: Imazalil; LC-ESI-QTOF; MS2; CE: Ramp 20-30 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20-30 eV
AC$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 8.645 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$FOCUSED_ION: BASE_PEAK 297.0555
MS$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$SPLASH: splash10-05mk-4790000000-c9e141fc6ba17d3aa137
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  45.0341 C2H5O+ 1 45.0335 12.66
  53.0013 C3HO+ 1 53.0022 -15.89
  67.0414 C4H5N+ 1 67.0417 -3.4
  68.0486 C4H6N+ 1 68.0495 -13.12
  69.0442 C3H5N2+ 1 69.0447 -8.06
  70.0472 C2[13]CH5N2+ 1 70.0486 -19.96
  72.0437 C3H6NO+ 2 72.0444 -9.02
  80.049 C5H6N+ 1 80.0495 -5.53
  81.0444 C4H5N2+ 1 81.0447 -4.15
  82.0517 C4H6N2+ 1 82.0525 -10.88
  82.0648 C5H8N+ 1 82.0651 -4.01
  109.0777 C6H9N2+ 2 109.076 15.69
  110.0808 C5[13]CH9N2+ 1 110.0799 7.84
  122.9985 C7H4Cl+ 1 122.9996 -9.11
  129.069 C10H9+ 1 129.0699 -6.84
  141.0692 C11H9+ 1 141.0699 -5.13
  149.0147 C9H6Cl+ 2 149.0153 -4.01
  150.0223 C9H7Cl+ 2 150.0231 -5.28
  158.9755 C7H5Cl2+ 2 158.9763 -4.61
  159.9787 C6[13]CH5Cl2+ 1 159.9802 -9.28
  160.9724 C7H5Cl[37]Cl+ 1 160.9739 -9.18
  161.9758 C5H4Cl2N2+ 2 161.9746 7.26
  163.0306 C10H8Cl+ 2 163.0309 -2.06
  164.0375 C11H4N2+ 2 164.0369 3.58
  172.991 C8H7Cl2+ 2 172.9919 -5.34
  173.9945 C7[13]CH7Cl2+ 1 173.9958 -7.77
  174.9883 C8H7Cl[37]Cl+ 1 174.9895 -6.8
  175.0297 C12H3N2+ 2 175.0291 3.8
  176.0378 C11H9Cl+ 2 176.0387 -5.04
  177.0407 C10[13]CH9Cl+ 1 177.0426 -10.83
  178.0346 C11H9[37]Cl+ 1 178.0363 -9.97
  182.9748 C10ClN2+ 2 182.9745 2.17
  184.9907 C10H2ClN2+ 2 184.9901 3.06
  186.9702 C8H5Cl2O+ 2 186.9712 -5.39
  186.9877 C10H2[37]ClN2+ 1 186.9877 -0.25
  188.9675 C8H5Cl[37]ClO+ 1 188.9688 -6.68
  199.0066 C14HNO+ 3 199.0053 6.78
  200.0089 C13[13]CHNO+ 1 200.0092 -1.33
  200.9861 C9H7Cl2O+ 2 200.9868 -3.87
  201.9884 C8[13]CH7Cl2O+ 1 201.9908 -11.5
  202.9832 C9H7Cl[37]ClO+ 1 202.9844 -6.27
  203.0359 C14H5NO+ 3 203.0366 -3.21
  203.9866 C7H6Cl2N2O+ 1 203.9852 6.99
  211.007 C11H9Cl2+ 2 211.0076 -2.84
  212.0096 C10[13]CH9Cl2+ 1 212.0115 -9.03
  213.0035 C11H9Cl[37]Cl+ 1 213.0052 -7.71
  229.0181 C11H11Cl2O+ 2 229.0181 -0.3
  231.0138 C11H11Cl[37]ClO+ 1 231.0157 -8.26
  255.0085 C11H9Cl2N2O+ 1 255.0086 -0.67
  256.0106 C10[13]CH9Cl2N2O+ 1 256.0125 -7.63
  257.0052 C11H9Cl[37]ClN2O+ 1 257.0062 -4.14
  297.0559 C14H15Cl2N2O+ 1 297.0556 0.91
  298.0586 C13[13]CH15Cl2N2O+ 1 298.0595 -2.86
  299.0532 C14H15Cl[37]ClN2O+ 1 299.0532 -0.04
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  45.0341 1328 5
  53.0013 2948 11
  67.0414 1716 6
  68.0486 1280 5
  69.0442 237844 937
  70.0472 6752 26
  72.0437 4412 17
  80.049 1436 5
  81.0444 38732 152
  82.0517 4896 19
  82.0648 11328 44
  109.0777 47060 185
  110.0808 3260 12
  122.9985 1456 5
  129.069 1636 6
  141.0692 6528 25
  149.0147 1756 6
  150.0223 3512 13
  158.9755 183684 723
  159.9787 14324 56
  160.9724 105960 417
  161.9758 4264 16
  163.0306 1596 6
  164.0375 4704 18
  172.991 33844 133
  173.9945 2548 10
  174.9883 18948 74
  175.0297 4264 16
  176.0378 56248 221
  177.0407 7504 29
  178.0346 13560 53
  182.9748 2176 8
  184.9907 9580 37
  186.9702 5296 20
  186.9877 4596 18
  188.9675 2984 11
  199.0066 8392 33
  200.0089 1328 5
  200.9861 64676 254
  201.9884 5604 22
  202.9832 35324 139
  203.0359 3268 12
  203.9866 2024 7
  211.007 9360 36
  212.0096 1360 5
  213.0035 5688 22
  229.0181 2844 11
  231.0138 2068 8
  255.0085 72748 286
  256.0106 8784 34
  257.0052 39496 155
  297.0559 253564 999
  298.0586 47748 188
  299.0532 142800 562
//