ACCESSION: MSBNK-Athens_Univ-AU236404
RECORD_TITLE: Climbazol; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.783 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$FOCUSED_ION: BASE_PEAK 293.1057
MS$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$SPLASH: splash10-004l-0900000000-fe2e25383379026d10db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.9993 C6H4Cl+ 1 110.9996 -2.72
  113.0154 C6H6Cl+ 2 113.0153 1.57
  119.0485 C8H7O+ 2 119.0491 -5.49
  119.0854 C9H11+ 2 119.0855 -1.36
  120.0566 C8H8O+ 2 120.057 -2.82
  121.0618 C8H9O+ 1 121.0648 -24.55
  125.0144 C7H6Cl+ 2 125.0153 -6.98
  126.9938 C6H4ClO+ 1 126.9945 -5.92
  127.0302 C7H8Cl+ 2 127.0309 -5.76
  127.9968 C5[13]CH4ClO+ 1 127.9984 -12.69
  128.0609 C4H13ClO2+ 3 128.0599 7.76
  128.9907 C6H4[37]ClO+ 1 128.9921 -10.81
  129.0092 C6H6ClO+ 2 129.0102 -7.59
  129.9942 C4H3ClN2O+ 2 129.9928 10.3
  130.0126 C5[13]CH6ClO+ 1 130.0141 -11.06
  131.0062 C6H6[37]ClO+ 1 131.0078 -12.04
  132.056 C9H8O+ 2 132.057 -7.19
  133.064 C9H9O+ 2 133.0648 -5.93
  133.1007 C10H13+ 2 133.1012 -3.87
  137.0138 C9HN2+ 3 137.0134 2.86
  137.1069 C8H13N2+ 3 137.1073 -2.76
  139.0052 C9HNO+ 2 139.0053 -0.43
  139.0317 C8H8Cl+ 2 139.0309 5.41
  141.0093 C7H6ClO+ 2 141.0102 -6.51
  142.0126 C6[13]CH6ClO+ 1 142.0141 -10.44
  143.0063 C7H6[37]ClO+ 1 143.0078 -10.56
  144.0094 C5H5ClN2O+ 2 144.0085 6.58
  144.0917 C5H17ClO2+ 3 144.0912 3.82
  145.0636 C10H9O+ 2 145.0648 -8.13
  146.0715 C10H10O+ 2 146.0726 -7.46
  147.0792 C10H11O+ 2 147.0804 -8.46
  148.0836 C9[13]CH11O+ 1 148.0843 -5.09
  151.0865 C8H11N2O+ 2 151.0866 -0.91
  155.0245 C8H8ClO+ 2 155.0258 -8.21
  156.0281 C7[13]CH8ClO+ 1 156.0297 -10.58
  157.0217 C8H8[37]ClO+ 1 157.0234 -10.66
  161.0949 C11H13O+ 2 161.0961 -7.52
  162.1032 C11H14O+ 2 162.1039 -4.28
  170.0954 C12H12N+ 2 170.0964 -5.92
  175.0744 C11H11O2+ 2 175.0754 -5.36
  176.0762 C10[13]CH11O2+ 1 176.0793 -17.27
  179.0594 C12H7N2+ 3 179.0604 -5.46
  184.1118 C13H14N+ 1 184.1121 -1.66
  190.0973 C12H14O2+ 2 190.0988 -7.98
  197.072 C11H14ClO+ 2 197.0728 -3.92
  198.0753 C10[13]CH14ClO+ 1 198.0767 -6.94
  199.0682 C11H14[37]ClO+ 1 199.0704 -10.89
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  110.9993 3776 34
  113.0154 2348 21
  119.0485 2120 19
  119.0854 752 6
  120.0566 3468 31
  121.0618 1060 9
  125.0144 2156 19
  126.9938 85812 785
  127.0302 5600 51
  127.9968 6244 57
  128.0609 864 7
  128.9907 25952 237
  129.0092 45732 418
  129.9942 1344 12
  130.0126 3808 34
  131.0062 16032 146
  132.056 716 6
  133.064 1412 12
  133.1007 1152 10
  137.0138 1580 14
  137.1069 2144 19
  139.0052 1876 17
  139.0317 556 5
  141.0093 109072 999
  142.0126 8540 78
  143.0063 26676 244
  144.0094 1468 13
  144.0917 1532 14
  145.0636 708 6
  146.0715 2816 25
  147.0792 7660 70
  148.0836 904 8
  151.0865 636 5
  155.0245 46312 424
  156.0281 3992 36
  157.0217 12656 115
  161.0949 3712 33
  162.1032 2512 23
  170.0954 1364 12
  175.0744 6032 55
  176.0762 652 5
  179.0594 676 6
  184.1118 568 5
  190.0973 2928 26
  197.072 7612 69
  198.0753 1316 12
  199.0682 2108 19
//