ACCESSION: MSBNK-UFZ-WANA021211C9CFPH
RECORD_TITLE: Triphenylphosphate; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Triphenylphosphate
CH$NAME: triphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅O₄P
CH$EXACT_MASS: 326.07079559
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.625 min

MS$FOCUSED_ION: BASE_PEAK 327.079
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 35925056
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 3.11.2

PK$SPLASH: splash10-0fb9-1589000000-82118ef2917e55114117
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -1.98
  77.0385 C6H5+ 1 77.0386 -0.38
  93.0334 C6H5O+ 1 93.0335 -1.04
  95.0492 C6H7O+ 1 95.0491 0.72
  98.9842 H4O4P+ 1 98.9842 0.12
  151.0538 C12H7+ 1 151.0542 -2.99
  152.0621 C12H8+ 1 152.0621 0.54
  153.07 C12H9+ 1 153.0699 0.52
  157.0046 C6H6O3P+ 1 157.0049 -1.64
  169.0649 C12H9O+ 1 169.0648 0.9
  171.0805 C12H11O+ 1 171.0804 0.37
  175.0156 C6H8O4P+ 1 175.0155 0.74
  202.0782 C16H10+ 1 202.0777 2.49
  215.0258 C12H8O2P+ 1 215.0256 0.61
  227.0859 C18H11+ 1 227.0855 1.44
  228.0936 C18H12+ 1 228.0934 0.98
  229.1016 C18H13+ 1 229.1012 2.04
  233.0364 C12H10O3P+ 1 233.0362 0.67
  247.0516 C13H12O3P+ 1 247.0519 -1.23
  251.047 C12H12O4P+ 1 251.0468 0.92
  291.0566 C18H12O2P+ 1 291.0569 -1.06
  309.0678 C18H14O3P+ 1 309.0675 1.07
  327.0782 C18H16O4P+ 1 327.0781 0.25
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  65.0384 9054 2
  77.0385 361086.4 79
  93.0334 8561.7 1
  95.0492 138888.2 30
  98.9842 22987.9 5
  151.0538 17110.5 3
  152.0621 351586.9 77
  153.07 1764132.8 389
  157.0046 17452.4 3
  169.0649 42051.6 9
  171.0805 317500.6 70
  175.0156 96796.1 21
  202.0782 14296 3
  215.0258 550764.8 121
  227.0859 30709.1 6
  228.0936 336551.9 74
  229.1016 464001.6 102
  233.0364 1784799 394
  247.0516 12960.4 2
  251.047 951435.9 210
  291.0566 31646.5 6
  309.0678 73320.4 16
  327.0782 4520391 999
//