ACCESSION: MSBNK-BAFG-CSL23111012308
RECORD_TITLE: Trihexyltetradecylphosphonium; LC-ESI-QTOF; MS2; 110 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$NAME: Trihexyltetradecylphosphonium
CH$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 110
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$SPLASH: splash10-01t9-9520000000-0d89d406540218f728e5
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  39.024 2.8 59
  41.0395 5.7 121
  43.0552 5.1 108
  43.9821 2.4 51
  45.9975 7.9 167
  48.0129 4.6 97
  55.0549 6.5 138
  56.9893 5.6 119
  59.0051 7.9 167
  61.0204 22 467
  62.0281 29.3 622
  69.0698 2.3 48
  73.0201 4.8 102
  74.0283 2.6 55
  75.0358 26.5 563
  76.0435 47 999
  87.035 2.6 55
  88.0426 4.4 93
  89.0503 11.7 248
  90.0585 13.9 295
  101.0509 5 106
  102.0594 2.9 61
  103.0666 12.4 263
  115.0668 7.2 153
  116.0753 2.5 53
  117.0823 13.3 282
  129.0823 5.4 114
  131.0981 10.5 223
  143.0976 4.1 87
  145.1139 10.9 231
  157.1142 4.5 95
  159.1305 14.6 310
  171.13 3.7 78
  173.1457 8.7 184
  185.1451 4.7 99
  187.1617 9.6 204
  199.1643 2.4 51
  201.1782 11.8 250
  213.1776 4.2 89
  215.1933 4.7 99
  229.2094 9.3 197
  243.225 4.7 99
  257.2432 3.6 76
  271.2553 7.1 150
  285.2747 2.6 55
  313.3031 4.6 97
//
