ACCESSION: MSBNK-BAFG-CSL23111012317
RECORD_TITLE: Trihexyltetradecylphosphonium; LC-ESI-QTOF; MS2; 120 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 120
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$SPLASH: splash10-01t9-9300000000-20bff92899f7514029f3
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  39.0233 2.9 76
  41.039 5.7 150
  43.055 5.1 134
  43.9815 2.7 71
  44.9892 3.9 102
  45.9972 7.8 205
  47.0053 3.1 81
  48.0129 4.2 110
  55.0542 5.7 150
  56.989 7.1 187
  59.0047 9.9 260
  61.0204 22.1 582
  62.0283 26 685
  73.0198 6.2 163
  74.0273 3.1 81
  75.0354 22.1 582
  76.0434 37.9 999
  88.0417 4.6 121
  89.0498 11.9 313
  90.0583 8.8 231
  101.0503 5.8 152
  102.0586 3 79
  103.0661 8.7 229
  115.066 7.3 192
  117.0815 6.9 181
  129.0834 4.3 113
  131.0977 6 158
  143.0973 5.4 142
  145.1138 4.6 121
  157.1136 2.3 60
  159.1294 6.9 181
  171.1305 2.5 65
  173.1447 4.9 129
  185.1472 2.5 65
  187.1617 3.7 97
  199.1615 1.9 50
  201.1784 4 105
  229.2072 2.8 73
//
