ACCESSION: MSBNK-BAFG-CSL23111011833
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; 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$NAME: N-[6-[formyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)formamide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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$SPLASH: splash10-0w29-3539100000-dd7ce4b7c851a9c74c55
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  58.0655 10.8 499
  81.0703 1.9 87
  84.0818 0.4 18
  98.0968 0.6 27
  123.1172 10.5 485
  126.0894 0.4 18
  126.1291 0.5 23
  140.143 8.6 397
  166.1591 2.4 111
  171.1504 0.8 37
  173.1295 0.6 27
  183.1804 0.6 27
  209.2028 2.3 106
  211.1814 8.3 383
  249.2381 2.8 129
  284.2702 1 46
  310.2861 3.9 180
  312.2652 6.1 282
  322.3259 0.5 23
  332.3104 1.4 64
  333.2907 2.4 111
  338.2783 1.2 55
  350.317 21.6 999
  378.3108 0.7 32
  423.4177 1.1 50
  434.3685 0.6 27
  451.4039 5.3 245
//