ACCESSION: MSBNK-BAFG-CSL23111010569
RECORD_TITLE: Godecke; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
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$NAME: Godecke
CH$COMPOUND_CLASS: Transformation_product; Pharmaceutical
CH$FORMULA: C₉H₁₄O₂
CH$EXACT_MASS: 154.0994
CH$SMILES: C1CCC2(CC1)CC(=O)OC2
CH$IUPAC: InChI=1S/C9H14O2/c10-8-6-9(7-11-8)4-2-1-3-5-9/h1-7H2
CH$LINK: CAS 7236-78-4
CH$LINK: INCHIKEY CKICBBJJCUQLPO-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 9.655 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 155.1067
MS$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$SPLASH: splash10-014m-9000000000-af1b7d35e4586bdc3ede
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  41.0388 0.4 76
  55.0545 1.1 211
  65.0381 0.7 134
  67.0539 4.1 787
  77.0373 1.4 268
  91.0545 2.3 441
  93.0688 1.3 249
  95.0851 5.2 999
  109.0999 0.5 96
  119.0844 0.9 172
//