ACCESSION: MSBNK-CASMI_2016-SM879502
RECORD_TITLE: Triphenylphosphate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8795

CH$NAME: Triphenylphosphate
CH$NAME: Triphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅O₄P
CH$EXACT_MASS: 326.07080
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.755 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 327.0777
MS$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 2.3.1

PK$SPLASH: splash10-004i-1339000000-6c7a210d60b2af8fc670
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0232 H6NP+ 1 51.0232 -0.03
  53.0388 C4H5+ 1 53.0386 4.41
  65.0387 C5H5+ 1 65.0386 1.92
  77.0386 C6H5+ 1 77.0386 0.82
  81.0335 C5H5O+ 1 81.0335 0.57
  93.0335 C6H5O+ 1 93.0335 0.05
  94.0413 C6H6O+ 1 94.0413 -0.04
  95.0492 C6H7O+ 1 95.0491 0.2
  98.9842 H4O4P+ 1 98.9842 0.26
  105.0447 C6H5N2+ 1 105.0447 0.17
  109.0648 C7H9O+ 1 109.0648 0.07
  121.0284 C7H5O2+ 1 121.0284 -0.2
  138.9943 C6H4O2P+ 1 138.9943 0
  151.0542 C12H7+ 1 151.0542 -0.23
  152.0621 C12H8+ 1 152.0621 0.2
  153.0699 C12H9+ 1 153.0699 0.03
  157.0048 C6H6O3P+ 1 157.0049 -0.54
  168.057 C12H8O+ 1 168.057 0.12
  169.0648 C12H9O+ 1 169.0648 0.05
  170.0727 C12H10O+ 1 170.0726 0.43
  171.0805 C12H11O+ 1 171.0804 0.27
  175.0155 C6H8O4P+ 1 175.0155 -0.07
  179.0603 C12H7N2+ 1 179.0604 -0.63
  181.0758 C12H9N2+ 1 181.076 -1.42
  187.0309 C11H8OP+ 1 187.0307 0.9
  202.0776 C16H10+ 1 202.0777 -0.61
  215.0257 C12H8O2P+ 1 215.0256 0.11
  216.0338 C12H9O2P+ 1 216.0335 1.69
  226.0768 C18H10+ 1 226.0777 -4.21
  227.0856 C18H11+ 1 227.0855 0.34
  228.0934 C18H12+ 1 228.0934 0.03
  229.1013 C18H13+ 1 229.1012 0.58
  233.0363 C12H10O3P+ 1 233.0362 0.35
  244.0881 C18H12O+ 1 244.0883 -0.64
  247.0519 C13H12O3P+ 1 247.0519 0.16
  251.0468 C12H12O4P+ 1 251.0468 0.28
  291.0577 C18H12O2P+ 1 291.0569 2.58
  309.0678 C18H14O3P+ 1 309.0675 0.95
  327.0782 C18H16O4P+ 1 327.0781 0.43
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  51.0232 2053495.5 4
  53.0388 6541139.5 14
  65.0387 676248.4 1
  77.0386 15966179 35
  81.0335 843904.6 1
  93.0335 845879.8 1
  94.0413 2831454.5 6
  95.0492 32800218 71
  98.9842 634393.2 1
  105.0447 9572753 20
  109.0648 695526.4 1
  121.0284 706113.2 1
  138.9943 1119828 2
  151.0542 1583879.2 3
  152.0621 54358028 119
  153.0699 49208336 107
  157.0048 1025422.4 2
  168.057 14753809 32
  169.0648 5836486.5 12
  170.0727 848712.4 1
  171.0805 6824129.5 14
  175.0155 4787705.5 10
  179.0603 1905563.2 4
  181.0758 595139.6 1
  187.0309 2285723.5 5
  202.0776 1820660.8 3
  215.0257 14968256 32
  216.0338 797431.6 1
  226.0768 517241.6 1
  227.0856 4209924.5 9
  228.0934 18710950 41
  229.1013 9168652 20
  233.0363 70725072 155
  244.0881 664209.3 1
  247.0519 4197122.5 9
  251.0468 37502948 82
  291.0577 906037.8 1
  309.0678 2927573.8 6
  327.0782 455436864 999
//