ACCESSION: MSBNK-BAFG-CSL2311095157
RECORD_TITLE: Climbazole; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0694-7900000000-5cb4a5e4a9256ab61600
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  55.0593 6.4 82
  57.0758 33 427
  65.0418 1.1 14
  67.0576 1.2 15
  69.0749 77.2 999
  70.0819 9.7 125
  72.9872 1.7 21
  75.0256 3.9 50
  77.0412 6.1 78
  81.0463 3.6 46
  82.0549 7 90
  91.0549 3.7 47
  93.0344 3 38
  94.0423 2.4 31
  99.0008 22.3 288
  103.032 0.9 11
  109.0396 12.5 161
  111 18.3 236
  113.0154 7.6 98
  119.0501 1.1 14
  120.057 1.4 18
  125.0169 1.2 15
  126.9945 30.6 395
  127.0286 1.6 20
  129.01 27.2 351
  137.1068 2.4 31
  139.006 2.5 32
  141.0102 41.6 538
  147.0805 1.4 18
  155.0257 18.5 239
  161.0956 1.8 23
  166.1095 2.9 37
  175.077 0.9 11
  190.0989 1.6 20
  197.0727 42.8 553
  225.0672 7.6 98
  293.1039 11 142
//