ACCESSION: MSBNK-BAFG-CSL231109371
RECORD_TITLE: Tributyl(1,3-dioxolan-2-ylmethyl)phosphonium; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 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$SPLASH: splash10-01t9-9000000000-3d04750dfe553aa170b5
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.9949 80.4 251
  59.01 83.4 261
  61.0259 211.3 661
  62.0326 69.6 218
  73.0306 45 140
  75.0392 170.4 533
  76.0472 318.9 999
  89.0522 22.9 71
  90.0602 60.4 189
  103.0669 18.2 57
  131.0985 24.5 76
//