ACCESSION: MSBNK-BAFG-CSL23111012283
RECORD_TITLE: Tributyltetradecylphosphonium; LC-ESI-QTOF; MS2; 90 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$NAME: Tributyltetradecylphosphonium
CH$COMPOUND_CLASS:
CH$FORMULA: C₂₆H₅₆P⁺
CH$EXACT_MASS: 399.4114
CH$SMILES: CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC
CH$IUPAC: InChI=1S/C26H56P/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-27(23-10-6-2,24-11-7-3)25-12-8-4/h5-26H2,1-4H3/q+1
CH$LINK: CAS 91582-83-1
CH$LINK: INCHIKEY YCBRTSYWJMECAH-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 14.891 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 399.4114
MS$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$SPLASH: splash10-004i-9410000000-01a1fe476838f939d5f1
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  41.0391 6.7 50
  45.9972 9.6 72
  56.989 11.7 88
  59.0046 16.8 126
  61.0203 48.1 361
  62.0279 49.4 371
  75.0355 49.7 373
  76.0433 132.8 999
  89.05 20.1 151
  90.0582 36.6 275
  103.0655 15.3 115
  115.0659 8.8 66
  117.0819 20.2 151
  131.0977 38.1 286
  145.1143 21 157
  159.1292 12.1 91
  173.146 41.9 315
  187.1617 19.6 147
  201.1768 9.3 69
  215.1925 19.4 145
  229.2086 32.5 244
//