ACCESSION: MSBNK-BAFG-CSL2311109231
RECORD_TITLE: Methyl 1,2,2,6,6-pentamethyl-4-piperidyl sebacate; LC-ESI-QTOF; MS2; 60 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$NAME: Methyl 1,2,2,6,6-pentamethyl-4-piperidyl sebacate
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₂₁H₃₉NO₄
CH$EXACT_MASS: 369.2879
CH$SMILES: CC1(CC(CC(N1C)(C)C)OC(=O)CCCCCCCCC(=O)OC)C
CH$IUPAC: InChI=1S/C21H39NO4/c1-20(2)15-17(16-21(3,4)22(20)5)26-19(24)14-12-10-8-7-9-11-13-18(23)25-6/h17H,7-16H2,1-6H3
CH$LINK: CAS 82919-37-7
CH$LINK: INCHIKEY OTCWVYFQGYOYJO-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 8.341 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 370.2952
MS$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$SPLASH: splash10-00di-9000000000-fa32306348d5177718d7
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  42.0468 3.9 13
  57.0687 5.3 18
  67.0614 8.7 29
  69.0762 7.9 26
  70.0707 8.6 29
  72.0873 293.4 999
  77.0427 3 10
  79.059 20.8 70
  81.0747 71.8 244
  93.0735 8 27
  95.0882 13.1 44
  98.0987 18.4 62
  121.1021 5.4 18
  123.1172 9.1 30
//