ACCESSION: MSBNK-Eawag-EQ363804
RECORD_TITLE: Triphenyl phosphate (TPP); LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3638

CH$NAME: Triphenyl phosphate (TPP)
CH$NAME: Triphenyl phosphate
CH$NAME: Triphenoxyphosphine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅O₄P
CH$EXACT_MASS: 326.07080
CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

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 loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0udi-4940000000-c15fafcd801fedd79d4a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.57
  51.0229 C4H3+ 1 51.0229 -0.13
  53.0386 C4H5+ 1 53.0386 1.01
  55.0179 C3H3O+ 1 55.0178 0.71
  65.0022 C4HO+ 1 65.0022 0.45
  65.0386 C5H5+ 1 65.0386 0.36
  68.9971 C3HO2+ 1 68.9971 -0.81
  77.0385 C6H5+ 1 77.0386 -0.47
  81.0335 C5H5O+ 1 81.0335 0.23
  92.0256 C6H4O+ 1 92.0257 -0.28
  93.0336 C6H5O+ 1 93.0335 0.85
  94.0413 C6H6O+ 1 94.0413 0.36
  95.0492 C6H7O+ 1 95.0491 0.41
  98.9842 H4O4P+ 1 98.9842 0.08
  103.0543 C8H7+ 1 103.0542 0.61
  105.0448 C6H5N2+ 1 105.0447 0.62
  106.0418 C7H6O+ 1 106.0413 4.37
  109.0649 C7H9O+ 1 109.0648 0.72
  111.0441 C6H7O2+ 1 111.0441 0.22
  115.0542 C9H7+ 1 115.0542 0.12
  121.0285 C7H5O2+ 1 121.0284 0.45
  127.0544 C10H7+ 1 127.0542 1.52
  128.0622 C10H8+ 1 128.0621 0.85
  129.0102 C5H6O2P+ 1 129.01 1.3
  138.9944 C6H4O2P+ 1 138.9943 0.63
  140.0024 C6H5O2P+ 1 140.0022 1.38
  141.07 C11H9+ 1 141.0699 0.66
  142.0778 C11H10+ 1 142.0777 0.34
  143.0857 C11H11+ 1 143.0855 1.35
  145.0648 C10H9O+ 1 145.0648 -0.01
  151.0543 C12H7+ 1 151.0542 0.75
  152.0621 C12H8+ 1 152.0621 0.52
  153.0699 C12H9+ 1 153.0699 0.41
  154.0777 C12H10+ 1 154.0777 -0.21
  155.0497 C11H7O+ 1 155.0491 3.6
  155.0605 C10H7N2+ 1 155.0604 0.94
  157.005 C6H6O3P+ 1 157.0049 0.85
  159.0357 C10H8P+ 1 159.0358 -0.84
  168.0571 C12H8O+ 1 168.057 0.56
  169.0649 C12H9O+ 1 169.0648 0.58
  170.0727 C12H10O+ 1 170.0726 0.37
  171.0805 C12H11O+ 1 171.0804 0.46
  175.0156 C6H8O4P+ 1 175.0155 0.62
  179.0605 C12H7N2+ 1 179.0604 0.59
  181.0757 C12H9N2+ 1 181.076 -1.96
  187.0308 C11H8OP+ 1 187.0307 0.55
  202.0778 C16H10+ 1 202.0777 0.34
  203.0855 C16H11+ 1 203.0855 -0.18
  205.0418 C11H10O2P+ 1 205.0413 2.23
  214.0782 C17H10+ 1 214.0777 2.51
  215.0258 C12H8O2P+ 1 215.0256 0.78
  216.0335 C12H9O2P+ 1 216.0335 0.38
  226.0778 C18H10+ 1 226.0777 0.26
  227.0857 C18H11+ 1 227.0855 0.63
  228.0935 C18H12+ 1 228.0934 0.65
  229.1013 C18H13+ 1 229.1012 0.67
  233.0364 C12H10O3P+ 1 233.0362 0.87
  244.0886 C18H12O+ 1 244.0883 1.24
  247.0521 C13H12O3P+ 1 247.0519 0.82
  250.0391 C12H11O4P+ 1 250.0389 0.69
  251.047 C12H12O4P+ 1 251.0468 0.71
  273.0463 C18H10OP+ 1 273.0464 -0.14
  291.0569 C18H12O2P+ 1 291.0569 -0.22
  309.0679 C18H14O3P+ 1 309.0675 1.17
  327.0784 C18H16O4P+ 1 327.0781 1.03
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  50.0151 5057215 25
  51.0229 3362897.8 16
  53.0386 27474854 136
  55.0179 1795615 8
  65.0022 331854.6 1
  65.0386 3871018.8 19
  68.9971 370585.5 1
  77.0385 76349960 380
  81.0335 3390496 16
  92.0256 330476.2 1
  93.0336 4126172.8 20
  94.0413 2471256.8 12
  95.0492 95114928 474
  98.9842 2316550.8 11
  103.0543 359440.2 1
  105.0448 60094940 299
  106.0418 408686.7 2
  109.0649 545728.2 2
  111.0441 1186419.8 5
  115.0542 465843.2 2
  121.0285 1699595.5 8
  127.0544 347025.6 1
  128.0622 1028189.1 5
  129.0102 511656.1 2
  138.9944 3990900.2 19
  140.0024 1198275.1 5
  141.07 2800753.8 13
  142.0778 525343.8 2
  143.0857 530511.2 2
  145.0648 721976.7 3
  151.0543 8269954 41
  152.0621 200360880 999
  153.0699 86555840 431
  154.0777 442533.2 2
  155.0497 289088.5 1
  155.0605 1528937.8 7
  157.005 3381395.2 16
  159.0357 426445.1 2
  168.0571 68336128 340
  169.0649 15523547 77
  170.0727 2593202.8 12
  171.0805 3467320.8 17
  175.0156 11444984 57
  179.0605 8281275 41
  181.0757 734621.8 3
  187.0308 11334062 56
  202.0778 5660397.5 28
  203.0855 983065.3 4
  205.0418 624839 3
  214.0782 320445.6 1
  215.0258 51414276 256
  216.0335 1201663.8 5
  226.0778 2288649.2 11
  227.0857 10709397 53
  228.0935 39530632 197
  229.1013 2774046.8 13
  233.0364 84588936 421
  244.0886 2252634.2 11
  247.0521 1917835.4 9
  250.0391 386781.8 1
  251.047 57396680 286
  273.0463 525900.1 2
  291.0569 1329396.2 6
  309.0679 560189 2
  327.0784 2235466 11
//