ACCESSION: MSBNK-BAFG-CSL2311095161
RECORD_TITLE: Climbazole; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-06tb-9300000000-ca8beb77f98c87a7a9af
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  51.0285 1 20
  55.0598 9.9 198
  57.0749 15.9 319
  65.0413 3.7 74
  67.0592 0.5 10
  69.0476 2.2 44
  69.072 3.2 64
  70.0809 2.6 52
  72.9868 16 321
  74.0175 6.6 132
  75.0263 28.7 576
  77.0409 10 201
  78.0491 0.9 18
  81.0465 6.6 132
  82.0542 1.3 26
  84.9861 1.4 28
  91.0555 6.6 132
  93.0347 1.5 30
  94.0411 5.6 112
  94.0665 0.6 12
  99.0009 49.7 999
  101.0376 0.7 14
  102.0496 1 20
  109.04 2.8 56
  110.9998 41.3 830
  111.0305 0.6 12
  113.015 2.9 58
  119.0477 0.5 10
  120.055 0.6 12
  125.014 1.3 26
  126.9946 4.8 96
  127.0538 0.5 10
  128.005 0.5 10
  128.061 0.5 10
  129.0091 1.7 34
  139.0062 3.4 68
  141.009 3 60
  175.0796 0.7 14
//