ACCESSION: MSBNK-Antwerp_Univ-AN117416
RECORD_TITLE: Tris(2-ethylhexyl)phosphate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+
DATE: 2021.08.09
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1174
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Tris(2-ethylhexyl)phosphate
CH$NAME: tris(2-ethylhexyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₅₁O₄P
CH$EXACT_MASS: 434.3525
CH$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$INSTRUMENT: Agilent 6560 QTOF
AC$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 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-920
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.152 min

MS$FOCUSED_ION: BASE_PEAK 457.3428
MS$FOCUSED_ION: PRECURSOR_M/Z 457.3417
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 94050.74
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.1.1

PK$SPLASH: splash10-00ea-0897300000-d5f177c924ae6aead73e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0707 C4H9+ 1 57.0699 14.2
  120.9661 H3NaO4P+ 2 120.9661 0.05
  233.0911 C8H19NaO4P+ 4 233.0913 -0.8
  234.0949 C8H20NaO4P+ 1 234.0991 -18.14
  345.2164 C16H35NaO4P+ 3 345.2165 -0.22
  346.2198 C16H36NaO4P+ 5 346.2243 -13.02
  457.3421 C24H51NaO4P+ 1 457.3417 0.73
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.0707 449.3 16
  120.9661 26639.8 999
  233.0911 26431.6 991
  234.0949 2479 92
  345.2164 20425.6 765
  346.2198 2540.2 95
  457.3421 10172 381
//