ACCESSION: MSBNK-BAFG-CSL231109669
RECORD_TITLE: Tributylhexadecylphosphonium; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-004i-5593400000-dd7cd0249401fd712e7d
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  61.0241 8.7 76
  62.0323 19 166
  75.0381 10.3 90
  76.0468 78.8 689
  89.0523 7.1 62
  90.0598 30 262
  103.0668 5.8 50
  104.0748 14.7 128
  117.0826 8.2 71
  131.0986 24.8 216
  145.1145 16.3 142
  159.1299 9.8 85
  173.1459 41.7 364
  187.1611 25.8 225
  201.1767 16.9 147
  215.1924 37.9 331
  229.2078 81.8 715
  243.2236 14.4 125
  257.2392 14.9 130
  271.2553 25.4 222
  285.2699 25.3 221
  299.2859 21.7 189
  313.3015 19.6 171
  327.3169 18.2 159
  341.333 19 166
  355.3479 14.5 126
  371.3808 14.1 123
  427.4429 114.2 999
//