ACCESSION: MSBNK-BAFG-CSL23111012315
RECORD_TITLE: Trihexyltetradecylphosphonium; LC-ESI-QTOF; MS2; 130 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 130
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$SPLASH: splash10-01t9-9200000000-dde0a22bbd933a9c0493
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  39.0236 2.9 95
  41.0396 5.8 191
  43.0548 3.7 121
  43.9815 3.1 102
  44.9893 5.2 171
  45.9971 8.6 283
  47.0046 2.6 85
  48.0127 4.2 138
  55.0546 5.1 168
  56.9888 7.3 240
  59.0046 9.1 300
  61.0206 20.6 679
  62.0282 21.9 722
  73.0201 5.5 181
  74.0282 2.7 89
  75.0355 16.1 530
  76.0435 30.3 999
  87.0337 2.3 75
  88.041 3 98
  89.051 9.2 303
  90.0579 5.6 184
  101.0503 4.5 148
  102.0582 1.7 56
  103.0663 6.1 201
  115.0666 5.3 174
  117.0831 5.4 178
  129.0817 3.9 128
  131.0986 3.8 125
  143.0977 2.1 69
  145.1142 2 65
  157.1135 1.6 52
  159.1309 3 98
  185.1461 1.6 52
  201.1796 2 65
//
