ACCESSION: MSBNK-BAFG-CSL23111010499
RECORD_TITLE: Trioctylphosphine oxide; LC-ESI-QTOF; MS2; 50 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$NAME: Trioctylphosphine oxide
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₂₄H₅₁OP
CH$EXACT_MASS: 386.3678
CH$SMILES: CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC
CH$IUPAC: InChI=1S/C24H51OP/c1-4-7-10-13-16-19-22-26(25,23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h4-24H2,1-3H3
CH$LINK: CAS 78-50-2
CH$LINK: INCHIKEY ZMBHCYHQLYEYDV-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 22.9 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 387.375
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-000i-0029000000-f521644af45522b5770f
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  78.0288 77.2 63
  91.035 12.4 10
  92.043 61.3 50
  105.0501 12.6 10
  106.057 16.1 13
  119.0651 15.4 12
  133.0795 20.3 16
  147.095 21.1 17
  161.1096 20.3 16
  175.1255 18.8 15
  189.1409 53.5 43
  203.156 43.7 35
  217.1721 41.1 33
  231.1873 98.6 80
  245.2027 89.1 72
  259.218 27.1 22
  273.2336 58.2 47
  275.2496 116.8 95
  287.2485 24 19
  289.2625 13.1 10
  301.2649 188.6 154
  303.2804 74.4 60
  317.2953 138 112
  331.3109 74.7 61
  345.3261 26.9 21
  386.1515 25.5 20
  387.3736 1222.9 999
//