ACCESSION: MSBNK-Athens_Univ-AU247504
RECORD_TITLE: Tris(2-ethylhexl)phosphate; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.04.08
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 15.485 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$FOCUSED_ION: BASE_PEAK 435.3589
MS$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$SPLASH: splash10-000b-0970000000-bc1b71f293f09933ad6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0265 C7H5O2+ 1 121.0284 -15.78
  149.0224 C8H5O3+ 1 149.0233 -6.2
  150.026 C7[13]CH5O3+ 1 150.0272 -8.14
  167.0527 C12H7O+ 1 167.0491 21.11
  223.0622 C15H12P+ 1 223.0671 -22.11
  224.0654 C14[13]CH12P+ 1 224.071 -24.89
  237.0788 C16H14P+ 1 237.0828 -16.65
  238.0787 C19H10+ 2 238.0777 4.27
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  121.0265 408 36
  149.0224 11320 999
  150.026 1008 88
  167.0527 368 32
  223.0622 1416 124
  224.0654 312 27
  237.0788 7488 660
  238.0787 1944 171
//