ACCESSION: MSBNK-BAFG-CSL2311095168
RECORD_TITLE: Climbazole; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-092d-9700000000-376a5941eb85cc1a0a35
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  55.0604 10.6 213
  57.0763 32.4 651
  65.043 1.9 38
  67.0583 1.4 28
  69.0487 1.6 32
  69.074 36.6 735
  70.0809 13.6 273
  72.9876 3.3 66
  73.009 0.5 10
  74.0172 1.1 22
  75.0252 6.9 138
  77.0411 10.6 213
  78.0511 0.5 10
  81.0469 4.8 96
  82.0547 5.3 106
  91.0554 5.8 116
  93.0342 4.8 96
  94.0428 4.3 86
  99.0007 49.7 999
  99.0466 0.7 14
  102.0451 0.6 12
  107.0468 0.7 14
  109.039 9.5 190
  110.9995 38.8 779
  113.0146 11.3 227
  119.049 1.7 34
  120.0564 2.2 44
  125.0131 0.7 14
  126.9939 33.7 677
  127.0285 1.8 36
  129.0096 15.2 305
  137.1078 0.7 14
  139.0049 5.6 112
  139.0293 0.5 10
  141.0098 27.3 548
  147.0789 1.3 26
  155.0257 7.3 146
  161.0996 0.8 16
  175.0764 1.8 36
//