ACCESSION: MSBNK-BAFG-CSL23111012318
RECORD_TITLE: Trihexyltetradecylphosphonium; LC-ESI-QTOF; MS2; 70 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$NAME: Trihexyltetradecylphosphonium
CH$COMPOUND_CLASS:
CH$FORMULA: C₃₂H₆₈P⁺
CH$EXACT_MASS: 483.5053
CH$SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC
CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4/h5-32H2,1-4H3/q+1
CH$LINK: CAS 374683-43-9
CH$LINK: INCHIKEY PYVOHVLEZJMINC-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 17.125 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 483.5053
MS$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$SPLASH: splash10-001i-0046900000-229b6c6833935c29fd0a
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  76.0435 69 88
  159.1302 42.4 54
  187.1625 43.4 55
  201.1777 47.4 60
  229.2093 80.4 103
  243.2248 45 57
  257.2405 56.5 72
  271.2559 110.7 142
  285.2717 74.2 95
  299.2871 44 56
  313.303 115.8 148
  327.3181 39.6 50
  341.3339 68 87
  355.3494 59.8 76
  369.367 65.4 83
  383.3813 100.3 128
  397.3973 64.3 82
  399.4109 79.2 101
  425.4293 49.9 64
  483.505 778.3 999
//