ACCESSION: MSBNK-Athens_Univ-AU247506
RECORD_TITLE: Tris(2-ethylhexl)phosphate; LC-ESI-QTOF; MS2; CE: Ramp 24.3-36.5 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 24.3-36.5 eV
AC$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 15.454 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$FOCUSED_ION: BASE_PEAK 435.3593
MS$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: splash10-0002-9630000000-04626de08b9fd0ba65f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0695 C4H9+ 1 57.0699 -7.13
58.0735 C3[13]CH9+ 1 58.0738 -5.52
71.085 C5H11+ 1 71.0855 -7.57
72.088 C4[13]CH11+ 1 72.0894 -20.16
85.1003 C6H13+ 1 85.1012 -9.84
98.9842 H4O4P+ 1 98.9842 0.03
113.1306 CH22O3P+ 2 113.1301 4.26
131.0101 C8H3O2+ 1 131.0128 -20.44
140.0098 C6H4O4+ 1 140.0104 -4.14
149.0222 C8H5O3+ 1 149.0233 -7.29
150.026 C7[13]CH5O3+ 1 150.0272 -8.2
167.0332 C8H7O4+ 1 167.0339 -4.31
181.0692 C13H9O+ 1 181.0648 24.51
223.0619 C15H12P+ 1 223.0671 -23.33
237.0784 C16H14P+ 1 237.0828 -18.41
238.0794 C19H10+ 2 238.0777 6.97
239.0761 C15H11O3+ 1 239.0703 24.24
299.0632 C20H12OP+ 2 299.062 3.87
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
57.0695 10084 601
58.0735 480 28
71.085 11640 693
72.088 700 41
85.1003 1084 64
98.9842 9252 551
113.1306 392 23
131.0101 492 29
140.0098 1336 79
149.0222 16756 999
150.026 1908 113
167.0332 752 44
181.0692 1216 72
223.0619 484 28
237.0784 7924 472
238.0794 2552 152
239.0761 900 53
299.0632 668 39
//
