ACCESSION: MSBNK-Athens_Univ-AU236401
RECORD_TITLE: Climbazol; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 9.809 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$FOCUSED_ION: BASE_PEAK 293.1058
MS$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$SPLASH: splash10-0006-0090000000-805f1eac14d94c4609c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  137.1062 C2H18ClN2O2+ 3 137.1051 7.69
  166.1088 C9H14N2O+ 1 166.1101 -7.7
  197.072 C11H14ClO+ 2 197.0728 -3.97
  198.075 C10[13]CH14ClO+ 1 198.0767 -8.63
  199.0689 C11H14[37]ClO+ 1 199.0704 -7.52
  225.0671 C12H14ClO2+ 2 225.0677 -2.65
  227.0641 C12H14[37]ClO2+ 1 227.0653 -4.99
  293.1059 C15H18ClN2O2+ 1 293.1051 2.74
  294.1084 C14[13]CH18ClN2O2+ 1 294.109 -2.28
  295.1025 C15H18[37]ClN2O2+ 1 295.1027 -0.64
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  137.1062 14960 5
  166.1088 30908 12
  197.072 218040 86
  198.075 22952 9
  199.0689 55360 22
  225.0671 58324 23
  227.0641 14600 5
  293.1059 2511240 999
  294.1084 691928 275
  295.1025 1260304 501
//