ACCESSION: MSBNK-BAFG-CSL23111012316
RECORD_TITLE: Trihexyltetradecylphosphonium; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-01z9-3497300000-d9513cc8695248ab3da5
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  61.0204 10 84
  62.0281 33.1 280
  75.0355 20.4 173
  76.0434 79.1 670
  89.0503 18.7 158
  90.0581 35.7 302
  103.0662 20 169
  104.0738 8.6 72
  117.0821 27 228
  131.0991 24.3 206
  145.1144 30.4 257
  159.1303 45.4 385
  173.1464 30.2 256
  187.1622 45.8 388
  201.1781 48.4 410
  215.1929 32.8 278
  229.2091 73.3 621
  243.2255 44.3 375
  257.2409 53.6 454
  271.2566 99.2 841
  285.2719 63.2 535
  299.2872 34.7 294
  313.3034 95.6 810
  327.3187 29 245
  341.335 48.8 413
  355.3496 36.1 306
  369.3651 40.4 342
  383.3811 61.1 518
  397.3962 37.4 317
  399.4112 22.6 191
  411.413 17.1 145
  425.4269 24.9 211
  483.5066 117.8 999
//