ACCESSION: MSBNK-BAFG-CSL231109662
RECORD_TITLE: Tributylhexadecylphosphonium; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.09
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$NAME: Tributylhexadecylphosphonium
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: [C28H60P]+
CH$EXACT_MASS: 427.4427
CH$SMILES: CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC
CH$IUPAC: InChI=1S/C28H60P/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4/h5-28H2,1-4H3/q+1
CH$LINK: CAS 66997-36-2
CH$LINK: INCHIKEY OKBQUWUVZGPEQZ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 16.04 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 427.4427
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: splash10-004i-9430000000-e189a326e2f8f36f8a18
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  56.9928 4.5 61
  59.0084 4.2 57
  61.0244 16.4 224
  62.032 20.1 275
  75.0381 18.4 251
  76.0466 73 999
  89.0516 8.1 110
  90.0592 19 260
  103.0669 6.4 87
  117.0828 9.5 130
  131.0983 19 260
  145.1132 11 150
  159.1295 6.3 86
  173.1449 24.5 335
  187.1607 12.1 165
  201.1767 6.3 86
  215.1915 11.4 156
  229.2069 24.5 335
  243.2233 3.8 52
  271.2527 4.3 58
  285.2682 5.2 71
//
