ACCESSION: MSBNK-BAFG-CSL23111013808
RECORD_TITLE: 2,2,6,6-Tetramethylpiperidin-1-oxyl; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00kf-9300000000-d1dd41b44452424ef75d
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  39.0241 0.2 222
  41.0378 0.4 444
  55.0559 0.3 333
  56.0474 0.1 111
  57.0708 0.2 222
  67.0538 0.2 222
  69.0701 0.7 776
  74.0576 0.2 222
  80.0575 0.2 222
  81.0661 0.2 222
  84.0772 0.1 111
  86.0611 0.2 222
  96.0794 0.2 222
  109.099 0.2 222
  110.0986 0.2 222
  142.1211 0.9 999
//