MassBank Record: MSBNK-BAFG-CSL2311109223
ACCESSION: MSBNK-BAFG-CSL2311109223
RECORD_TITLE: Methyl 1,2,2,6,6-pentamethyl-4-piperidyl sebacate; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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-9100000000-7fa7c29d8bfbae4d3fc3
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
42.0471 2.8 14
57.0761 4.7 24
67.0611 8 42
69.0754 6.1 32
70.0714 5.9 31
72.0873 187.9 999
79.059 12.8 68
81.0747 66.7 354
93.073 5.4 28
95.0886 15.2 80
98.0994 22.1 117
121.1021 9.6 51
123.1185 29.6 157
139.1126 5.9 31
154.159 3.8 20
//
system version 2.2.8-SNAPSHOT