ACCESSION: MSBNK-BAFG-CSL2311095167
RECORD_TITLE: Climbazole; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-06tb-9500000000-7edb086a17a08176cf8e
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  55.0595 11.2 189
  57.0758 25 422
  65.0414 4.1 69
  67.0589 0.7 11
  69.0477 2 33
  69.073 13 219
  70.0813 6.7 113
  72.9864 8.2 138
  74.0173 4 67
  75.0255 16 270
  77.0412 12.1 204
  78.0488 0.9 15
  81.0464 7.2 121
  82.0539 2.6 43
  84.9828 0.6 10
  91.0547 7.2 121
  93.0353 3.5 59
  94.042 6.5 109
  99.0004 59.1 999
  99.0442 0.8 13
  102.0476 0.9 15
  107.0491 0.7 11
  109.0385 6.3 106
  110.9994 48.2 814
  113.0149 5.6 94
  119.0473 0.8 13
  120.0563 1.7 28
  125.0151 1 16
  126.9938 15.5 262
  128.0015 0.6 10
  128.0636 0.6 10
  129.0087 6.4 108
  129.0253 0.8 13
  139.0049 4.4 74
  141.0094 9.5 160
  147.0798 0.8 13
  155.0256 1.8 30
  175.0719 1.2 20
//