ACCESSION: MSBNK-BAFG-CSL23111010494
RECORD_TITLE: Trioctylphosphine oxide; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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-9100000000-85caae283b34c8a091a6
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  44.9996 5.1 63
  50.0003 1.1 13
  56.9976 1.4 17
  59.0119 1.7 21
  61.0287 1.2 14
  63.0075 80.7 999
  64.0143 20.2 250
  65.0209 1.8 22
  67.0613 1.4 17
  69.0769 5.7 70
  71.0107 0.9 11
  72.0178 2.7 33
  73.0261 4.7 58
  75.0051 4.5 55
  77.021 52.6 651
  78.0283 39.8 492
  79.037 1.7 21
  85.0252 1.2 14
  87.042 1.5 18
  89.0202 1.3 16
  90.0276 3.4 42
  91.0348 13.2 163
  92.0424 13.7 169
  99.0422 1 12
  101.0542 1.2 14
  103.034 4 49
  104.0426 1.8 22
  105.0494 8.9 110
  117.0489 6.1 75
  118.055 0.9 11
  119.0641 6.3 77
  131.0632 3.2 39
  133.0788 4 49
  145.0793 3.1 38
  147.0956 2.4 29
  159.0939 2.3 28
  161.1072 1.6 19
  173.1132 1 12
  175.1313 0.9 11
  189.14 1.7 21
  215.1546 1.3 16
  231.1863 1 12
//
