ACCESSION: MSBNK-BAFG-CSL2311095170
RECORD_TITLE: Climbazole; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0201-9200000000-48cdd9aff9d71ad926a9
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  54.0413 0.4 11
  57.0757 13.3 379
  65.0431 4 114
  66.0517 0.6 17
  68.0435 1.1 31
  69.0494 2.3 65
  69.0743 1.9 54
  70.0819 1 28
  72.9876 18 513
  73.015 1.2 34
  73.0364 0.5 14
  74.0184 10.5 299
  74.0455 0.4 11
  75.0265 34.1 973
  76.0323 0.4 11
  77.0417 6.8 194
  78.0497 0.8 22
  81.0462 5.9 168
  82.0563 0.9 25
  84.9856 3.5 99
  89.0409 0.7 19
  91.055 3.9 111
  93.036 1 28
  94.0423 4.9 139
  99.0005 35 999
  101.0397 0.4 11
  102.0466 0.6 17
  103.0532 0.4 11
  109.0393 1.8 51
  110.9997 27.5 784
  111.0426 0.6 17
  113.0167 1.2 34
  125.0146 1.1 31
  126.9947 1.4 39
  128.0008 0.7 19
  128.063 0.6 17
  129.0072 0.4 11
  139.0058 3 85
  141.0101 1.2 34
//