ACCESSION: MSBNK-Athens_Univ-AU247502
RECORD_TITLE: Tris(2-ethylhexl)phosphate; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2475

CH$NAME: Tris(2-ethylhexl)phosphate
CH$NAME: tris(2-ethylhexyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₅₁O₄P
CH$EXACT_MASS: 434.3524967
CH$SMILES: CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
CH$IUPAC: InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3
CH$LINK: CAS 78-42-2
CH$LINK: PUBCHEM CID:6537
CH$LINK: INCHIKEY GTVWRXDRKAHEAD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6289
CH$LINK: COMPTOX DTXSID0021414

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.467 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 435.3596
MS$FOCUSED_ION: PRECURSOR_M/Z 435.3598
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-000b-0890000000-f6c05cbc72ab688bf479
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.0223 C8H5O3+ 1 149.0233 -6.9
  150.0272 C7[13]CH5O3+ 1 150.0272 -0.45
  167.033 C8H7O4+ 1 167.0339 -5.5
  211.1092 C8H20O4P+ 2 211.1094 -0.87
  237.0783 C16H14P+ 1 237.0828 -18.97
  238.0802 C19H10+ 2 238.0777 10.42
  239.1464 C17H19O+ 2 239.143 14.06
  275.165 C17H23O3+ 1 275.1642 3.14
  276.1672 C16[13]CH23O3+ 1 276.1681 -3.17
  293.1762 C17H25O4+ 1 293.1747 4.93
  319.2828 C18H39O4+ 2 319.2843 -4.75
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  149.0223 14564 999
  150.0272 836 57
  167.033 732 50
  211.1092 1428 97
  237.0783 9692 664
  238.0802 2300 157
  239.1464 536 36
  275.165 1968 134
  276.1672 352 24
  293.1762 744 51
  319.2828 416 28
//