ACCESSION: MSBNK-BAFG-CSL23111012314
RECORD_TITLE: Trihexyltetradecylphosphonium; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-08i0-9000000000-1a51df004815b021c059
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  39.0234 4.2 178
  41.0392 6.3 267
  43.0547 2 85
  43.9818 4 170
  44.9895 8.7 369
  45.9973 11 467
  47.0052 5.4 229
  48.013 4.1 174
  55.0548 4.3 182
  56.9891 11.2 476
  59.0046 13.2 561
  61.0203 23.5 999
  62.0279 16.9 718
  71.004 2.2 93
  73.0199 3.4 144
  74.0272 1.8 76
  75.0357 17.7 752
  76.043 14.7 624
  85.0181 1.3 55
  87.034 1.9 80
  88.0406 2.3 97
  89.0501 3.7 157
  90.0567 2.5 106
  101.0503 2.8 119
  103.0661 3.2 136
  115.0659 2.8 119
  117.0814 1.7 72
  129.0813 1.8 76
  131.0983 1.4 59
//