ACCESSION: MSBNK-BAFG-CSL23111010491
RECORD_TITLE: Trioctylphosphine oxide; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-000i-2249000000-fb39b4a28ba75fb92544
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  63.0073 27.6 34
  64.0147 26.9 33
  69.0767 22.7 28
  77.0209 28.9 35
  78.0289 132.9 165
  91.0353 26.6 33
  92.0431 86.6 107
  105.0496 28.7 35
  106.0572 16.7 20
  119.0648 30.6 38
  133.08 38.4 47
  147.0947 37.9 47
  161.1105 35.1 43
  163.1263 17.2 21
  175.1262 39.2 48
  189.141 91.5 113
  203.1564 64.6 80
  205.1726 11.7 14
  217.1715 62.4 77
  219.1885 9.8 12
  231.1873 148.8 185
  245.203 128.8 160
  259.2194 38.1 47
  273.2345 49.1 61
  275.2501 88 109
  287.2485 18.4 22
  289.2636 8.3 10
  301.2652 268.5 334
  303.2801 48.5 60
  317.2965 82.4 102
  331.3128 38.3 47
  345.3288 15.2 18
  387.3747 802.5 999
//