ACCESSION: MSBNK-Eawag-EQ358709
RECORD_TITLE: Triphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3587

CH$NAME: Triphenylphosphine oxide
CH$NAME: Triphenylphosphineoxide
CH$NAME: (diphenylphosphoroso)benzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₅OP
CH$EXACT_MASS: 278.08605
CH$SMILES: C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
CH$LINK: CAS 791-28-6
CH$LINK: CHEBI 36601
CH$LINK: PUBCHEM CID:13097
CH$LINK: INCHIKEY FIQMHBFVRAXMOP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12549
CH$LINK: COMPTOX DTXSID2022121

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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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 9.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 391.2839
MS$FOCUSED_ION: PRECURSOR_M/Z 279.0933
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$SPLASH: splash10-0gb9-9000000000-5d64680ca0d1d14897e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.97
  51.023 C4H3+ 1 51.0229 0.66
  53.0022 C3HO+ 1 53.0022 0.55
  53.0386 C4H5+ 1 53.0386 -0.12
  53.9975 C2NO+ 1 53.9974 0.18
  55.0543 C4H7+ 1 55.0542 0.79
  62.0151 C5H2+ 1 62.0151 0.3
  63.0229 C5H3+ 1 63.0229 0.21
  65.0386 C5H5+ 1 65.0386 0.21
  68.9888 C3H2P+ 1 68.9889 -0.34
  68.9971 C3HO2+ 1 68.9971 0.06
  74.0151 C6H2+ 1 74.0151 0.12
  75.0229 C6H3+ 1 75.0229 -1.02
  77.0385 C6H5+ 1 77.0386 -0.73
  78.0464 C6H6+ 1 78.0464 -0.15
  89.0386 C7H5+ 1 89.0386 0.6
  91.0543 C7H7+ 1 91.0542 1.14
  92.0257 C6H4O+ 1 92.0257 0.8
  95.0046 C5H4P+ 1 95.0045 0.7
  95.0491 C6H7O+ 1 95.0491 -0.54
  97.0075 C8H+ 1 97.0073 2.72
  102.0464 C8H6+ 1 102.0464 -0.51
  103.0541 C8H7+ 1 103.0542 -1.23
  105.0448 C6H5N2+ 1 105.0447 0.91
  107.0046 C6H4P+ 1 107.0045 1.28
  115.0541 C9H7+ 1 115.0542 -1.1
  121.0397 C6H5N2O+ 1 121.0396 0.17
  128.0622 C10H8+ 1 128.0621 0.77
  139.0544 C11H7+ 1 139.0542 1.39
  152.0619 C12H8+ 1 152.0621 -0.87
  169.0648 C12H9O+ 1 169.0648 0.17
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  50.0151 13222.7 127
  51.023 26578.6 255
  53.0022 35848 344
  53.0386 1910.3 18
  53.9975 5946.8 57
  55.0543 675.1 6
  62.0151 1322.9 12
  63.0229 5268.6 50
  65.0386 103951 999
  68.9888 3138.4 30
  68.9971 527.6 5
  74.0151 3714.1 35
  75.0229 3017.2 28
  77.0385 2840.2 27
  78.0464 1170.9 11
  89.0386 1164.9 11
  91.0543 2095.7 20
  92.0257 1197.9 11
  95.0046 306.5 2
  95.0491 3563.5 34
  97.0075 610.9 5
  102.0464 758.7 7
  103.0541 355.7 3
  105.0448 3378.3 32
  107.0046 1886.3 18
  115.0541 2757.6 26
  121.0397 321.6 3
  128.0622 1576.1 15
  139.0544 458.3 4
  152.0619 2677.4 25
  169.0648 543.7 5
//