ACCESSION: MSBNK-Athens_Univ-AU247501
RECORD_TITLE: Tris(2-ethylhexl)phosphate; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 15.494 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$FOCUSED_ION: BASE_PEAK 435.3595
MS$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: splash10-022i-0096400000-b942135380c5eed037a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
149.0228 C8H5O3+ 1 149.0233 -3.6
211.1087 C8H20O4P+ 2 211.1094 -3.19
212.1129 C7[13]CH20O4P+ 1 212.1133 -1.65
229.1215 C15H17O2+ 1 229.1223 -3.69
237.0792 C16H14P+ 1 237.0828 -15.06
238.0794 C19H10+ 2 238.0777 7.3
275.1631 C17H23O3+ 1 275.1642 -3.89
276.1661 C16[13]CH23O3+ 1 276.1681 -7.02
293.1747 C17H25O4+ 1 293.1747 -0.07
294.1779 C17H27O2P+ 2 294.1743 12.26
323.2343 C23H31O+ 2 323.2369 -8.25
324.237 C22[13]CH31O+ 1 324.2408 -11.76
325.2371 C21[13]C2H31O+ 1 325.2442 -21.97
376.297 C24H40O3+ 2 376.2972 -0.45
386.1162 C24H19O3P+ 1 386.1066 24.82
387.1198 C24H20O3P+ 1 387.1145 13.91
433.3351 C24H50O4P+ 1 433.3441 -20.72
435.3585 C24H52O4P+ 1 435.3598 -2.91
436.3633 C23[13]CH52O4P+ 1 436.3637 -0.89
437.3651 C22[13]C2H52O4P+ 1 437.367 -4.31
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
149.0228 2380 110
211.1087 20920 975
212.1129 1988 92
229.1215 600 27
237.0792 5532 257
238.0794 1436 66
275.1631 5416 252
276.1661 968 45
293.1747 1312 61
294.1779 376 17
323.2343 21432 999
324.237 5036 234
325.2371 588 27
376.297 644 30
386.1162 612 28
387.1198 392 18
433.3351 952 44
435.3585 14968 697
436.3633 4340 202
437.3651 788 36
//
