ACCESSION: MSBNK-BAFG-CSL23111012320
RECORD_TITLE: Trihexyltetradecylphosphonium; 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$NAME: Trihexyltetradecylphosphonium
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 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$SPLASH: splash10-004i-9750000000-96e29958b391294370e2
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  41.0391 5 79
  43.0548 5.4 86
  45.9971 5.8 92
  48.0133 4.4 70
  55.0546 6.2 98
  56.9893 5 79
  59.0054 5.9 94
  61.0201 19.7 314
  62.0283 32.4 517
  69.0696 3.9 62
  73.02 4.1 65
  75.0355 26.5 422
  76.0433 62.6 999
  89.05 15.3 244
  90.0582 24.2 386
  101.0501 5.5 87
  102.0585 5.7 90
  103.0661 18.8 300
  115.0658 8.2 130
  116.0739 3.5 55
  117.0817 19 303
  129.0821 6.8 108
  131.098 17.3 276
  143.0983 5.1 81
  145.1138 19.3 307
  157.1128 5 79
  159.1296 27.5 438
  171.1294 6 95
  173.1453 18.7 298
  185.1475 4.6 73
  187.1613 21.9 349
  199.1616 3.5 55
  201.1775 22 351
  213.1766 5.2 82
  215.1925 13.5 215
  227.1899 4.9 78
  229.2087 26 414
  243.2234 14.1 225
  257.2397 13.8 220
  271.2546 25.2 402
  285.2711 12.3 196
  299.2875 6.4 102
  313.3032 15.9 253
  327.3148 3.9 62
  341.3303 4.6 73
//