ACCESSION: MSBNK-BAFG-CSL23111013806
RECORD_TITLE: 2,2,6,6-Tetramethylpiperidin-1-oxyl; LC-ESI-QTOF; MS2; 30 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$NAME: 2,2,6,6-Tetramethylpiperidin-1-oxyl
CH$COMPOUND_CLASS:
CH$FORMULA: C₉H₁₈NO
CH$EXACT_MASS: 156.1388
CH$SMILES: CC1(CCCC(N1[O])(C)C)C
CH$IUPAC: InChI=1S/C9H18NO/c1-8(2)6-5-7-9(3,4)10(8)11/h5-7H2,1-4H3
CH$LINK: CAS 2564-83-2
CH$LINK: INCHIKEY QYTDEUPAUMOIOP-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 10.403 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 157.1461
MS$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$SPLASH: splash10-0006-7900000000-8ca5af35d1ea36e12297
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  41.0377 0.5 106
  55.0544 0.3 63
  67.0542 0.6 127
  68.058 0.1 21
  69.0705 1.6 340
  74.062 0.5 106
  80.0519 0.1 21
  81.0698 0.4 85
  82.0637 0.1 21
  82.072 0.2 42
  82.0829 0.1 21
  84.0766 0.2 42
  86.06 0.6 127
  96.0826 0.3 63
  109.1 1.7 361
  110.0984 0.1 21
  124.1154 0.1 21
  142.1226 4.7 999
//