ACCESSION: MSBNK-BAFG-CSL23111012371
RECORD_TITLE: Tetraoctylphosphonium; LC-ESI-QTOF; MS2; 90 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 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$CHROMATOGRAPHY: RETENTION_TIME 16.405 min
AC$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$SPLASH: splash10-004i-5695000000-ad29b589918b3cead0ee
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  41.0389 4.8 67
  43.0545 4.6 64
  45.997 5.2 72
  55.0541 6.6 92
  57.0696 4.2 58
  59.0043 6 84
  61.0199 15.4 215
  62.0278 29.1 407
  69.0691 8 112
  75.0349 22.9 320
  76.0427 66.3 928
  88.0414 4.9 68
  89.0494 19.4 271
  90.0574 26.3 368
  101.0496 4.2 58
  102.0582 5.1 71
  103.0655 19.4 271
  115.0652 7 98
  116.0742 4.2 58
  117.0812 20.3 284
  129.0825 6.8 95
  131.097 26.5 371
  143.0975 7.4 103
  145.1131 28.9 404
  157.1134 6.6 92
  159.1292 21.9 306
  171.1296 5.8 81
  173.1455 28.9 404
  185.1454 5.8 81
  187.1607 42.7 598
  199.1611 5.6 78
  201.1769 28 392
  213.1778 6.7 93
  215.1934 42.7 598
  227.1911 6.3 88
  229.2082 62.5 875
  241.2074 5.3 74
  243.2242 45 630
  255.2212 6.7 93
  257.2391 31.7 444
  269.2382 4.7 65
  271.2552 21.1 295
  285.2706 53.3 746
  299.2853 28.7 402
  313.3007 29.6 414
  327.317 71.3 999
  341.3327 48.1 673
  355.3494 13.7 191
  369.3602 11.1 155
  371.3819 5.1 71
  383.3802 7.9 110
  397.3954 29.7 416
  483.51 4.1 57
//
