ACCESSION: MSBNK-BAFG-CSL2311095162
RECORD_TITLE: Climbazole; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Climbazole
CH$COMPOUND_CLASS: Pharmaceutical; Personal_care_product
CH$FORMULA: C₁₅H₁₇ClN₂O₂
CH$EXACT_MASS: 292.0979
CH$SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2
CH$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: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.761 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 293.1051
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00b9-9100000000-8a32898ce30739032fe6
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  48.9889 0.5 12
  51.028 2.4 59
  55.06 4.1 100
  57.0747 11.5 282
  65.0425 2.9 71
  66.0532 0.7 17
  67.0561 0.5 12
  68.0395 1.2 29
  69.048 5.3 130
  69.0727 1.5 36
  72.9871 21.7 533
  73.0256 0.5 12
  74.018 17.6 433
  74.0896 0.4 9
  75.0261 40.6 999
  75.0741 0.5 12
  76.033 1.1 27
  77.0409 5 123
  78.0491 0.8 19
  81.0458 2.7 66
  82.053 0.6 14
  84.9859 4 98
  91.0535 2.4 59
  94.0411 1.9 46
  94.0593 0.4 9
  99 21.5 529
  99.0256 0.4 9
  99.0417 0.6 14
  102.0454 0.6 14
  109.0393 0.7 17
  110.999 17.3 425
  115.0558 0.5 12
  125.015 0.6 14
  128.0026 0.6 14
  128.061 0.7 17
  139.004 1.5 36
//