ACCESSION: MSBNK-Athens_Univ-AU246403
RECORD_TITLE: Triphenylphosphate; LC-ESI-QTOF; MS2; CE: 30 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 2464

CH$NAME: Triphenylphosphate
CH$NAME: triphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅O₄P
CH$EXACT_MASS: 326.0707956
CH$SMILES: O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1
CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H
CH$LINK: CAS 115-86-6
CH$LINK: CHEBI 35033
CH$LINK: KEGG C14235
CH$LINK: PUBCHEM CID:8289
CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7988
CH$LINK: COMPTOX DTXSID1021952

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 11.069 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$FOCUSED_ION: BASE_PEAK 327.0775
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781
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$SPLASH: splash10-0ugi-0594000000-60cf179132fcab9e142f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  138.9933 C6H4O2P+ 1 138.9943 -7.73
  151.0526 C5H12O3P+ 2 151.0519 5.01
  152.061 C12H8+ 2 152.0621 -6.7
  153.0685 C12H9+ 2 153.0699 -8.78
  154.0724 C11[13]CH9+ 1 154.0738 -9.14
  155.0735 C8H11O3+ 1 155.0703 20.97
  157.0024 C6H6O3P+ 1 157.0049 -15.69
  161.0957 C11H13O+ 1 161.0961 -2.48
  165.0534 C9H9O3+ 1 165.0546 -7.7
  168.0558 C12H8O+ 2 168.057 -6.7
  169.063 C12H9O+ 2 169.0648 -10.37
  170.0692 C11[13]CH9O+ 1 170.0687 2.81
  171.0795 C12H11O+ 2 171.0804 -5.59
  172.082 C11[13]CH11O+ 1 172.0843 -13.5
  175.0153 C6H8O4P+ 2 175.0155 -0.85
  179.0591 C10H12OP+ 1 179.062 -16.49
  181.0756 C10H14OP+ 1 181.0777 -11.72
  187.0303 C11H8OP+ 1 187.0307 -2.42
  202.0771 C16H10+ 2 202.0777 -3.08
  203.0818 C9H16O3P+ 2 203.0832 -6.62
  205.0396 C11H10O2P+ 1 205.0413 -8.23
  215.0251 C12H8O2P+ 1 215.0256 -2.62
  216.0304 C11[13]CH8O2P+ 1 216.0295 3.73
  227.0846 C18H11+ 2 227.0855 -4.11
  228.0926 C18H12+ 1 228.0934 -3.4
  229.0995 C18H13+ 1 229.1012 -7.47
  230.1039 C17[13]CH13+ 1 230.1051 -5.09
  233.0356 C12H10O3P+ 1 233.0362 -2.55
  234.0391 C11[13]CH10O3P+ 1 234.0401 -4.41
  235.0409 C10[13]C2H10O3P+ 1 235.0435 -10.72
  251.0459 C12H12O4P+ 1 251.0468 -3.35
  252.0493 C11[13]CH12O4P+ 1 252.0507 -5.59
  253.049 C15H9O4+ 1 253.0495 -2.26
  291.0557 C18H12O2P+ 1 291.0569 -4.37
  292.0581 C18H13O2P+ 1 292.0648 -22.79
  309.0677 C18H14O3P+ 1 309.0675 0.56
  310.0764 C17[13]CH14O3P+ 1 310.0714 16.17
  327.077 C18H16O4P+ 1 327.0781 -3.23
  328.0799 C17[13]CH16O4P+ 1 328.082 -6.19
  329.0827 C16[13]C2H16O4P+ 1 329.0853 -7.95
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  138.9933 584 11
  151.0526 904 18
  152.061 22384 446
  153.0685 30660 611
  154.0724 3824 76
  155.0735 472 9
  157.0024 308 6
  161.0957 456 9
  165.0534 368 7
  168.0558 3788 75
  169.063 2184 43
  170.0692 488 9
  171.0795 4516 90
  172.082 400 7
  175.0153 2372 47
  179.0591 1124 22
  181.0756 576 11
  187.0303 780 15
  202.0771 960 19
  203.0818 552 11
  205.0396 456 9
  215.0251 10384 207
  216.0304 2196 43
  227.0846 1960 39
  228.0926 8956 178
  229.0995 9584 191
  230.1039 2008 40
  233.0356 44096 879
  234.0391 6040 120
  235.0409 412 8
  251.0459 30180 601
  252.0493 4448 88
  253.049 432 8
  291.0557 736 14
  292.0581 408 8
  309.0677 1964 39
  310.0764 344 6
  327.077 50104 999
  328.0799 11372 226
  329.0827 1212 24
//