ACCESSION: MSBNK-BAFG-CSL23111010504
RECORD_TITLE: Trioctylphosphine oxide; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 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$SPLASH: splash10-03fr-9000000000-6e75a9e27975252706a4
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  45.0006 5 66
  47.0124 0.8 10
  50.0025 0.8 10
  56.996 1.6 21
  59.0131 1.2 15
  61.0278 0.8 10
  63.0072 75.5 999
  64.0144 14.1 186
  65.0205 1 13
  67.0617 1.2 15
  69.0763 3.1 41
  72.0188 3 39
  73.0258 3.8 50
  75.0056 5.6 74
  77.0208 44.9 594
  78.0283 26.8 354
  79.0364 0.8 10
  85.0256 1.3 17
  87.04 1 13
  89.0196 1.6 21
  90.0272 2.1 27
  91.0355 8.9 117
  92.0428 7.6 100
  99.0397 1.2 15
  103.0346 2.7 35
  104.0427 0.9 11
  105.0493 5 66
  117.0489 4.8 63
  119.0643 1.8 23
  131.0654 2.4 31
  133.0807 1.4 18
  145.0778 1.8 23
  159.0946 0.8 10
//