MassBank Record: MSBNK-BAFG-CSL231109666
ACCESSION: MSBNK-BAFG-CSL231109666
RECORD_TITLE: Tributylhexadecylphosphonium; LC-ESI-QTOF; MS2; 120 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$NAME: Tributylhexadecylphosphonium
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C28H60P+
CH$EXACT_MASS: 427.4427
CH$SMILES: CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC
CH$IUPAC: InChI=1S/C28H60P/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4/h5-28H2,1-4H3/q+1
CH$LINK: CAS
66997-36-2
CH$LINK: INCHIKEY
OKBQUWUVZGPEQZ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 16.04 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 427.4427
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: splash10-01t9-9100000000-e432f10e10ef07a1b003
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
56.9931 7.3 290
59.0094 8.7 346
61.0247 21.3 847
62.0331 12.3 489
73.0227 3.4 135
75.0384 16.6 660
76.0464 25.1 999
88.0439 2.4 95
89.0526 3.9 155
90.0592 3.7 147
101.0523 1.4 55
103.0673 2.6 103
115.0684 2.6 103
117.0836 1.7 67
131.0978 3.6 143
145.1135 2.1 83
173.1461 2.5 99
//