MassBank Record: MSBNK-Athens_Univ-AU249002
ACCESSION: MSBNK-Athens_Univ-AU249002
RECORD_TITLE: 2,2,6,6-Tetramethyl-4 piperidone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2490
CH$NAME: 2,2,6,6-Tetramethyl-4 piperidone
CH$NAME: 4-Piperidinone, 2,2,6,6-tetramethyl-
CH$NAME: 2,2,6,6-tetramethylpiperidin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H17NO
CH$EXACT_MASS: 155.1310142
CH$SMILES: CC1(C)CC(=O)CC(C)(C)N1
CH$IUPAC: InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3
CH$LINK: CAS
826-36-8
CH$LINK: PUBCHEM
CID:13220
CH$LINK: INCHIKEY
JWUXJYZVKZKLTJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
12665
CH$LINK: COMPTOX
DTXSID4041527
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.093 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 156.1378
MS$FOCUSED_ION: PRECURSOR_M/Z 156.1383
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0a4i-0900000000-9a72274208611396392b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
156.1391 C9H18NO+ 1 156.1383 5.45
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
156.1391 304 999
//