ACCESSION: MSBNK-BAFG-CSL23111010500
RECORD_TITLE: Trioctylphosphine oxide; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-01t9-9200000000-fbf1fcd46db1c71e3946
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  45.0009 3 37
  50.0009 0.8 10
  56.9979 1 12
  59.013 1.1 13
  61.0293 1 12
  63.0074 79.3 999
  64.015 24.2 304
  65.0228 1.7 21
  67.06 1.3 16
  69.0764 13.1 165
  71.0103 1 12
  72.018 2.5 31
  73.0263 6.6 83
  75.0048 4.7 59
  75.0435 0.8 10
  77.0211 60.7 764
  78.0287 67.5 850
  79.0351 1.5 18
  83.09 1.2 15
  85.0234 1.5 18
  87.04 3.3 41
  89.0197 2.2 27
  90.0276 3.7 46
  91.0353 19.8 249
  92.0428 28.1 353
  99.039 1.3 16
  101.0551 2.3 28
  103.0342 3.9 49
  104.043 3.6 45
  105.0498 14.5 182
  107.0673 0.9 11
  115.0697 1.2 15
  117.0494 8.8 110
  118.0603 1.5 18
  119.0649 11.5 144
  131.0639 5.4 68
  133.0798 10.8 136
  145.0789 5.7 71
  147.0947 6.9 86
  159.0935 3.8 47
  161.109 4.9 61
  163.1252 1 12
  173.1108 0.9 11
  175.1272 2.5 31
  187.1235 1 12
  189.1401 9.6 120
  203.1579 5.7 71
  215.1583 3.8 47
  217.1714 3.3 41
  231.1869 5.7 71
  245.2059 3.7 46
  301.2669 2.4 30
//