MassBank Record: MSBNK-Antwerp_Univ-AN117402
ACCESSION: MSBNK-Antwerp_Univ-AN117402
RECORD_TITLE: Tris(2-ethylhexyl)phosphate; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-1483
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min
MS$FOCUSED_ION: BASE_PEAK 457.3426
MS$FOCUSED_ION: PRECURSOR_M/Z 435.3598
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 35556.34
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: splash10-0002-9000000000-952fd6a4abe70d0fa487
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.07 C4H9+ 1 57.0699 2.57
71.0858 C5H11+ 1 71.0855 3.67
72.0922 C5H12+ 1 72.0934 -15.82
80.9728 H2O3P+ 1 80.9736 -9.61
98.984 H4O4P+ 1 98.9842 -1.31
278.2004 C14H31O3P+ 2 278.2005 -0.44
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
57.07 3360.5 126
71.0858 4056.2 153
72.0922 218.3 8
80.9728 337.6 12
98.984 26449.8 999
278.2004 207.1 7
//