ACCESSION: MSBNK-BAFG-CSL23111014971
RECORD_TITLE: Tributylpentylammonium; 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$NAME: Tributylpentylammonium
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₇H₃₈N⁺
CH$EXACT_MASS: 256.2999
CH$SMILES: CCCCC[N+](CCCC)(CCCC)CCCC
CH$IUPAC: InChI=1S/C17H38N/c1-5-9-13-17-18(14-10-6-2,15-11-7-3)16-12-8-4/h5-17H2,1-4H3/q+1
CH$LINK: CAS 37026-92-9
CH$LINK: INCHIKEY YDZKVIKDXBFPMW-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$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 9.57 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 256.2999
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0pb9-1920000000-d63e26525a2eae6ff756
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0738 38.5 68
  58.0693 213.6 378
  100.1146 564.1 999
  114.1298 120.6 213
  130.1611 61.8 109
  142.1614 488.6 865
  144.1763 36.8 65
  156.1768 377.7 668
  184.2069 31.5 55
  186.2229 79.9 141
  198.2225 95.4 168
  200.2385 180.1 318
  256.2998 430.7 762
//