ACCESSION: MSBNK-Athens_Univ-AU236405
RECORD_TITLE: Climbazol; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 2364

CH$NAME: Climbazol
CH$NAME: Climbazole
CH$NAME: 1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₇ClN₂O₂
CH$EXACT_MASS: 292.0978555
CH$SMILES: CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=CN=C1
CH$IUPAC: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3
CH$LINK: CAS 38083-17-9
CH$LINK: CHEBI 83719
CH$LINK: PUBCHEM CID:37907
CH$LINK: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 34752
CH$LINK: COMPTOX DTXSID6046555

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 9.802 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$FOCUSED_ION: BASE_PEAK 293.1059
MS$FOCUSED_ION: PRECURSOR_M/Z 293.1051
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$SPLASH: splash10-004l-0900000000-5a26fed4785018a0e4a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.999 C6H4Cl+ 1 110.9996 -5.08
  112.0027 CH5ClN2O2+ 1 112.0034 -6.43
  112.9962 C6H4[37]Cl+ 1 112.9972 -8.63
  113.0141 C6H6Cl+ 2 113.0153 -10.48
  115.0101 C6H6[37]Cl+ 1 115.0129 -23.74
  115.0542 C9H7+ 2 115.0542 -0.22
  117.0712 C9H9+ 1 117.0699 11.52
  119.0479 C8H7O+ 2 119.0491 -10.62
  119.0847 C9H11+ 2 119.0855 -6.72
  120.0563 C8H8O+ 2 120.057 -5.39
  121.0278 C7H5O2+ 2 121.0284 -4.61
  121.0746 CH14ClN2O2+ 2 121.0738 6.23
  122.0821 CH15ClN2O2+ 2 122.0817 3.77
  125.0138 C8HN2+ 3 125.0134 2.71
  126.0177 C2H7ClN2O2+ 1 126.0191 -10.62
  126.9934 C6H4ClO+ 1 126.9945 -8.43
  127.0296 C8H3N2+ 3 127.0291 3.89
  127.9978 C5[13]CH4ClO+ 1 127.9984 -4.8
  128.0606 C4H13ClO2+ 3 128.0599 5.7
  128.9907 C6H4[37]ClO+ 1 128.9921 -11.19
  129.009 C6H6ClO+ 2 129.0102 -8.83
  129.0683 C4H14ClO2+ 3 129.0677 5.15
  129.9952 C4H3ClN2O+ 2 129.9928 18.08
  130.0122 C5[13]CH6ClO+ 1 130.0141 -14.75
  130.0717 C5H10N2O2+ 1 130.0737 -15.55
  131.0062 C6H6[37]ClO+ 1 131.0078 -12.27
  131.0486 C9H7O+ 2 131.0491 -4.05
  132.0099 C4H5ClN2O+ 2 132.0085 10.39
  132.0541 C9H8O+ 1 132.057 -21.66
  133.0637 C9H9O+ 2 133.0648 -8.41
  133.1 C4H18ClO2+ 3 133.099 7.57
  137.0145 C8H6Cl+ 3 137.0153 -5.47
  137.1055 C2H18ClN2O2+ 2 137.1051 2.93
  139.0051 C9HNO+ 2 139.0053 -0.85
  140.01 C9H2NO+ 1 140.0131 -22.27
  141.0087 C7H6ClO+ 2 141.0102 -10.33
  142.0126 C6[13]CH6ClO+ 1 142.0141 -10.51
  143.0065 C7H6[37]ClO+ 1 143.0078 -9.11
  144.0094 C5H5ClN2O+ 2 144.0085 6.16
  144.0928 C11H12+ 3 144.0934 -4.04
  145.0627 C10H9O+ 2 145.0648 -14.16
  146.0712 C10H10O+ 2 146.0726 -9.53
  147.0413 C9H7O2+ 2 147.0441 -18.68
  147.0792 C10H11O+ 2 147.0804 -8.34
  155.0247 C8H8ClO+ 2 155.0258 -7.41
  156.0281 C7[13]CH8ClO+ 1 156.0297 -10.36
  157.0215 C8H8[37]ClO+ 1 157.0234 -12.12
  161.0943 C11H13O+ 2 161.0961 -11.04
  167.0734 C12H9N+ 2 167.073 2.68
  170.095 C6H17ClNO2+ 2 170.0942 4.28
  175.0744 C11H11O2+ 2 175.0754 -5.56
  176.0767 C10[13]CH11O2+ 1 176.0793 -14.52
  184.1122 C13H14N+ 1 184.1121 0.87
  190.0986 C12H14O2+ 2 190.0988 -1.26
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  110.999 4808 131
  112.0027 576 15
  112.9962 2540 69
  113.0141 1352 36
  115.0101 512 13
  115.0542 832 22
  117.0712 372 10
  119.0479 1720 47
  119.0847 1300 35
  120.0563 3468 94
  121.0278 444 12
  121.0746 440 12
  122.0821 320 8
  125.0138 2288 62
  126.0177 512 13
  126.9934 36540 999
  127.0296 3084 84
  127.9978 3264 89
  128.0606 1192 32
  128.9907 10972 299
  129.009 12928 353
  129.0683 1868 51
  129.9952 616 16
  130.0122 1208 33
  130.0717 360 9
  131.0062 4860 132
  131.0486 1004 27
  132.0099 332 9
  132.0541 584 15
  133.0637 748 20
  133.1 720 19
  137.0145 1564 42
  137.1055 364 9
  139.0051 1924 52
  140.01 452 12
  141.0087 32336 884
  142.0126 2476 67
  143.0065 10220 279
  144.0094 668 18
  144.0928 376 10
  145.0627 1100 30
  146.0712 1180 32
  147.0413 324 8
  147.0792 3796 103
  155.0247 9260 253
  156.0281 1124 30
  157.0215 2924 79
  161.0943 896 24
  167.0734 300 8
  170.095 696 19
  175.0744 5552 151
  176.0767 824 22
  184.1122 600 16
  190.0986 324 8
//