ACCESSION: MSBNK-BAFG-CSL231109373
RECORD_TITLE: Tributyl(1,3-dioxolan-2-ylmethyl)phosphonium; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.09
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$NAME: Tributyl(1,3-dioxolan-2-ylmethyl)phosphonium
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₆H₃₄O₂P⁺
CH$EXACT_MASS: 289.2291
CH$SMILES: CCCC[P+](CCCC)(CCCC)CC1OCCO1
CH$IUPAC: InChI=1S/C16H34O2P/c1-4-7-12-19(13-8-5-2,14-9-6-3)15-16-17-10-11-18-16/h16H,4-15H2,1-3H3/q+1
CH$LINK: CAS 115754-62-6
CH$LINK: INCHIKEY UZFMTNNVUZWLQV-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 8.761 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 289.2291
MS$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$SPLASH: splash10-0a4i-9000000000-fde7040614898d9b32d8
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  43.9888 13.8 101
  44.9966 37.9 278
  45.0432 8.3 61
  46.0039 12 88
  47.0112 10.6 77
  55.986 12.1 89
  56.9951 135.8 999
  59.0096 77.4 569
  61.0247 56.5 415
  62.0318 10.3 75
  73.0302 12 88
  75.0379 17.8 130
  76.0458 9.1 66
//