MassBank Record: MSBNK-BAFG-CSL23111012314
ACCESSION: MSBNK-BAFG-CSL23111012314
RECORD_TITLE: Trihexyltetradecylphosphonium; LC-ESI-QTOF; MS2; 150 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$NAME: Trihexyltetradecylphosphonium
CH$COMPOUND_CLASS:
CH$FORMULA: C32H68P+
CH$EXACT_MASS: 483.5053
CH$SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC
CH$IUPAC: InChI=1S/C32H68P/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4/h5-32H2,1-4H3/q+1
CH$LINK: CAS
374683-43-9
CH$LINK: INCHIKEY
PYVOHVLEZJMINC-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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 17.125 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 483.5053
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: splash10-08i0-9000000000-1a51df004815b021c059
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
39.0234 4.2 178
41.0392 6.3 267
43.0547 2 85
43.9818 4 170
44.9895 8.7 369
45.9973 11 467
47.0052 5.4 229
48.013 4.1 174
55.0548 4.3 182
56.9891 11.2 476
59.0046 13.2 561
61.0203 23.5 999
62.0279 16.9 718
71.004 2.2 93
73.0199 3.4 144
74.0272 1.8 76
75.0357 17.7 752
76.043 14.7 624
85.0181 1.3 55
87.034 1.9 80
88.0406 2.3 97
89.0501 3.7 157
90.0567 2.5 106
101.0503 2.8 119
103.0661 3.2 136
115.0659 2.8 119
117.0814 1.7 72
129.0813 1.8 76
131.0983 1.4 59
//