MassBank Record: MSBNK-BAFG-CSL231109663
ACCESSION: MSBNK-BAFG-CSL231109663
RECORD_TITLE: Tributylhexadecylphosphonium; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-01t9-9200000000-012439a98876a5ec839a
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
56.993 5.1 135
59.0083 7.2 191
61.0245 20.4 543
62.0319 15.3 407
73.0215 2.7 71
75.0379 18.5 492
76.0458 37.5 999
88.043 2.7 71
89.0513 4.6 122
90.059 6.6 175
101.0507 2 53
103.0655 3.6 95
115.0665 2.2 58
117.0816 3.8 101
131.0972 6 159
145.1131 3.9 103
173.1441 5.4 143
187.1589 2 53
229.2062 2.7 71
//