ACCESSION: MSBNK-Athens_Univ-AU236402
RECORD_TITLE: Climbazol; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.790 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$FOCUSED_ION: BASE_PEAK 293.1056
MS$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$SPLASH: splash10-0002-0920000000-299cd52bbf08b6c27b57
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0747 C6H11O2+ 2 115.0754 -5.34
  126.9935 C6H4ClO+ 1 126.9945 -8.17
  129.0092 C6H6ClO+ 2 129.0102 -7.64
  131.0063 C6H6[37]ClO+ 1 131.0078 -11.41
  137.1062 C2H18ClN2O2+ 3 137.1051 7.75
  141.009 C7H6ClO+ 2 141.0102 -8.09
  142.0127 C6[13]CH6ClO+ 1 142.0141 -9.6
  143.006 C7H6[37]ClO+ 1 143.0078 -12.65
  155.0245 C8H8ClO+ 2 155.0258 -8.6
  157.0212 C8H8[37]ClO+ 1 157.0234 -14.28
  161.0948 C11H13O+ 2 161.0961 -8.06
  166.1089 C9H14N2O+ 1 166.1101 -7.01
  197.0719 C11H14ClO+ 2 197.0728 -4.6
  198.0753 C10[13]CH14ClO+ 1 198.0767 -7.04
  199.069 C11H14[37]ClO+ 1 199.0704 -6.92
  200.0721 C9H13ClN2O+ 2 200.0711 5.21
  225.0669 C12H14ClO2+ 2 225.0677 -3.39
  226.0703 C11[13]CH14ClO2+ 1 226.0716 -5.82
  227.0641 C12H14[37]ClO2+ 1 227.0653 -5.27
  293.1047 C15H18ClN2O2+ 1 293.1051 -1.49
  294.1079 C14[13]CH18ClN2O2+ 1 294.109 -3.86
  295.1018 C15H18[37]ClN2O2+ 1 295.1027 -3.27
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  115.0747 15012 8
  126.9935 13908 7
  129.0092 93428 50
  131.0063 24484 13
  137.1062 41240 22
  141.009 154012 83
  142.0127 11640 6
  143.006 39936 21
  155.0245 78284 42
  157.0212 18560 10
  161.0948 13900 7
  166.1089 89376 48
  197.0719 1833680 999
  198.0753 200552 109
  199.069 438480 238
  200.0721 27960 15
  225.0669 91996 50
  226.0703 12664 6
  227.0641 25268 13
  293.1047 475104 258
  294.1079 82900 45
  295.1018 128048 69
//