ACCESSION: MSBNK-BAFG-CSL23111014984
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$NAME: Tributylpentylammonium
CH$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$SPLASH: splash10-0zfu-0910000000-b49236054ed449fc6371
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0738 53.9 60
  58.0693 217.5 245
  100.1145 885.3 999
  114.1298 185 208
  130.1611 95.3 107
  142.1613 735.2 829
  144.1766 58.9 66
  156.1766 539.1 608
  184.2071 48 54
  186.223 84.8 95
  198.2223 128.9 145
  200.238 201.7 227
  256.2989 152.9 172
//
