MassBank Record: MSBNK-BAFG-CSL2311109219
ACCESSION: MSBNK-BAFG-CSL2311109219
RECORD_TITLE: Methyl 1,2,2,6,6-pentamethyl-4-piperidyl sebacate; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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-9000000000-17e96813d017f2b3d565
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
42.0463 6 24
56.0578 2.5 10
57.0673 7.3 29
67.0601 8.4 33
69.0768 6.1 24
70.0714 11.7 46
72.0873 248.9 999
77.0428 7 28
79.0592 28.8 115
81.0751 37.2 149
91.0581 3.1 12
93.0727 7.1 28
95.0887 6.3 25
98.0991 7.9 31
//
system version 2.2.8-SNAPSHOT