ACCESSION: MSBNK-BAFG-CSL2311108552
RECORD_TITLE: 2-Azaspiro[4.5]decane-1,3-dione; LC-ESI-QTOF; MS2; 20 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$NAME: 2-Azaspiro[4.5]decane-1,3-dione
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₉H₁₃NO₂
CH$EXACT_MASS: 167.0946
CH$SMILES: C1CCC2(CC1)CC(=O)NC2=O
CH$IUPAC: InChI=1S/C9H13NO2/c11-7-6-9(8(12)10-7)4-2-1-3-5-9/h1-6H2,(H,10,11,12)
CH$LINK: CAS 1197-80-4
CH$LINK: INCHIKEY BBZBYWMNNPPFKA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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 7.402 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 168.1019
MS$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$SPLASH: splash10-0159-6900000000-df105a4b6e51885f2f5c
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  60.0502 0.5 13
  67.0597 0.6 16
  79.0608 2.1 56
  81.0748 26.6 712
  95.0892 10.7 286
  97.1022 1.2 32
  98.0991 7.6 203
  105.0719 1.3 34
  122.0968 2.2 58
  123.0821 11.6 310
  140.1076 16.6 444
  168.1027 37.3 999
//