ACCESSION: MSBNK-BAFG-CSL23111010492
RECORD_TITLE: Trioctylphosphine oxide; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0fc9-9764000000-85427661953bd4000635
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  63.0074 47.1 355
  64.0147 29.2 220
  65.021 1.7 12
  67.061 1.6 12
  69.0767 30.1 227
  71.0914 3 22
  73.0258 7.4 55
  75.0038 1.7 12
  75.0407 1.5 11
  77.0209 51.6 389
  78.0287 129 974
  79.0368 2.4 18
  83.0901 4.4 33
  87.0406 5.4 40
  90.0272 3.1 23
  91.035 29.2 220
  92.0429 80.8 610
  93.0505 1.7 12
  101.0549 6.1 46
  103.0342 2.7 20
  104.0425 3.9 29
  105.0494 29.9 225
  106.0572 7.2 54
  107.0647 2.6 19
  109.1036 1.4 10
  115.07 3.4 25
  117.0495 7 52
  118.0561 3.3 24
  119.0646 31.3 236
  121.0803 1.5 11
  129.0844 1.4 10
  131.0643 5.9 44
  132.0727 1.9 14
  133.0797 37.6 284
  135.0949 1.3 9
  143.1009 4.3 32
  145.0788 4.9 37
  147.0946 33.3 251
  157.1149 2.8 21
  159.0953 4.5 34
  161.1094 27.2 205
  163.1258 10.6 80
  171.1313 1.4 10
  173.1083 2.3 17
  175.1251 28.6 216
  187.1234 3 22
  189.1408 73.6 556
  191.1533 2.7 20
  203.1565 44.1 333
  205.1722 5.7 43
  215.1558 7.4 55
  217.1719 37.3 281
  219.188 5 37
  229.1734 1.4 10
  231.1872 95 717
  233.2022 3.2 24
  245.2031 71.4 539
  259.2171 16.8 126
  273.2343 15.5 117
  275.2495 19.3 145
  287.2482 5.7 43
  289.2632 2.3 17
  301.2658 132.2 999
  303.2816 11.3 85
  317.2949 13.3 100
  331.3116 6.8 51
  345.3307 2.8 21
  387.3763 56.5 426
//