ACCESSION: MSBNK-BAFG-CSL23111012380
RECORD_TITLE: Tetraoctylphosphonium; LC-ESI-QTOF; MS2; 100 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$NAME: Tetraoctylphosphonium
CH$FORMULA: [C32H68P]+
CH$EXACT_MASS: 483.5053
CH$SMILES: CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3/q+1
CH$LINK: CAS 45308-00-7
CH$LINK: INCHIKEY WFIYFFUAOQKJJS-UHFFFAOYSA-N
AC$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 100
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$CHROMATOGRAPHY: RETENTION_TIME 16.405 min
AC$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$SPLASH: splash10-004i-9751000000-a6c9311bd67ca27bf0e7
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  39.0233 3.4 55
  41.0389 7.9 127
  43.0543 6.1 98
  44.989 3.6 58
  45.9969 6.5 105
  48.0127 4.7 76
  55.0541 9.2 148
  56.9889 3.9 63
  57.0696 4.1 66
  59.004 8.7 140
  61.02 19.9 322
  62.0278 33.4 540
  69.0695 7.8 126
  73.0196 4.6 74
  74.0272 3.2 51
  75.0351 32.6 527
  76.043 61.7 999
  88.0421 7.6 123
  89.0497 18.8 304
  90.0577 20.2 327
  101.0502 3.9 63
  102.0578 4.8 77
  103.0657 19.1 309
  115.0662 11.3 182
  116.0737 4.8 77
  117.0816 18.1 293
  129.0819 9.2 148
  131.0973 22.8 369
  143.0975 6.6 106
  145.1139 24.8 401
  157.1137 7.4 119
  159.13 17 275
  171.1304 5.5 89
  173.1458 18 291
  185.1441 5.2 84
  187.161 26.5 429
  199.1608 3.9 63
  201.1769 20.3 328
  213.1786 3.9 63
  215.1925 25.1 406
  227.1916 5.3 85
  229.2083 31.2 505
  241.2088 5.5 89
  243.2235 21.2 343
  255.2246 5.5 89
  257.24 14.1 228
  269.2393 4.2 68
  271.2575 8.7 140
  285.2716 19.9 322
  299.2857 11.6 187
  313.3019 8.2 132
  327.3176 18.2 294
  341.3322 10.3 166
  355.352 3.9 63
//
