ACCESSION: MSBNK-LCSB-LU049102
RECORD_TITLE: Triphenyl phosphate; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 491
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9722
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9721
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Triphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅O₄P
CH$EXACT_MASS: 326.0708
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

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.547 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 80094471.25
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 2.99.2

PK$SPLASH: splash10-004i-0019000000-1e11172680e5348ed576
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.5
  77.039 C6H5+ 1 77.0386 5.51
  91.0542 C7H7+ 1 91.0542 -0.65
  95.0491 C6H7O+ 1 95.0491 -0.46
  98.9839 H4O4P+ 1 98.9842 -2.55
  152.0619 C12H8+ 2 152.0621 -0.93
  153.0698 C12H9+ 2 153.0699 -0.71
  169.0646 C12H9O+ 2 169.0648 -1.11
  171.0803 C12H11O+ 2 171.0804 -0.89
  175.0153 C6H8O4P+ 2 175.0155 -0.97
  181.0759 C10H14OP+ 1 181.0777 -9.84
  202.0782 C16H10+ 2 202.0777 2.7
  215.0254 C12H8O2P+ 1 215.0256 -1.28
  227.0859 C18H11+ 2 227.0855 1.68
  228.0932 C18H12+ 1 228.0934 -0.71
  229.101 C18H13+ 1 229.1012 -0.74
  233.0361 C12H10O3P+ 1 233.0362 -0.62
  247.0518 C13H12O3P+ 1 247.0519 -0.21
  251.0466 C12H12O4P+ 1 251.0468 -0.81
  291.0566 C18H12O2P+ 1 291.0569 -1.29
  309.0675 C18H14O3P+ 1 309.0675 -0.14
  327.0779 C18H16O4P+ 1 327.0781 -0.62
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  53.0386 63270.7 3
  77.039 31155.5 1
  91.0542 205217.5 9
  95.0491 235413 11
  98.9839 23699.9 1
  152.0619 278835.6 13
  153.0698 1448434.8 69
  169.0646 41467.1 1
  171.0803 390159.8 18
  175.0153 112288.7 5
  181.0759 30040.7 1
  202.0782 28065.6 1
  215.0254 144738.1 6
  227.0859 33217.2 1
  228.0932 330605.2 15
  229.101 573569.1 27
  233.0361 2296005.2 109
  247.0518 41204.8 1
  251.0466 932347.4 44
  291.0566 23985.3 1
  309.0675 205563.5 9
  327.0779 20892120 999
//