ACCESSION: MSBNK-BAFG-CSL23111011818
RECORD_TITLE: N-[6-[formyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)formamide; 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$NAME: N-[6-[formyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)formamide
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₂₆H₅₀N₄O₂
CH$EXACT_MASS: 450.3934
CH$SMILES: CC1(CC(CC(N1)(C)C)N(CCCCCCN(C=O)C2CC(NC(C2)(C)C)(C)C)C=O)C
CH$IUPAC: InChI=1S/C26H50N4O2/c1-23(2)15-21(16-24(3,4)27-23)29(19-31)13-11-9-10-12-14-30(20-32)22-17-25(5,6)28-26(7,8)18-22/h19-22,27-28H,9-18H2,1-8H3
CH$LINK: CAS 124172-53-8
CH$LINK: INCHIKEY UONLDZHKYCFZRW-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 4.674 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 451.4007
MS$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$SPLASH: splash10-0udi-0207900000-85727ea4f1e75fc951c4
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  58.0653 8 111
  123.117 9.2 128
  140.1433 13.9 193
  173.1294 0.8 11
  209.2015 1 13
  211.1797 3.6 50
  249.2292 1.3 18
  284.2691 2.9 40
  310.2847 7.2 100
  312.2641 17.8 248
  322.3277 0.7 9
  332.3051 0.8 11
  333.291 1.8 25
  338.2803 5.1 71
  350.3165 33.3 463
  378.3098 5 69
  423.4029 8.6 119
  434.3726 9.5 132
  451.4004 71.7 999
//