ACCESSION: MSBNK-Eawag-EQ358705
RECORD_TITLE: Triphenylphosphine oxide; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-00di-4900000000-220a28838d6175461cfc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.83
  51.0228 C4H3+ 1 51.0229 -2.09
  53.0022 C3HO+ 1 53.0022 -0.02
  53.0386 C4H5+ 1 53.0386 0.63
  53.9975 C2NO+ 1 53.9974 0.55
  55.0178 C3H3O+ 1 55.0178 -0.2
  55.0543 C4H7+ 1 55.0542 0.42
  57.0699 C4H9+ 1 57.0699 0.23
  59.0491 C3H7O+ 1 59.0491 -0.02
  62.9996 CH4OP+ 1 62.9994 2.57
  65.0386 C5H5+ 1 65.0386 0.21
  67.0542 C5H7+ 1 67.0542 -0.7
  69.0335 C4H5O+ 1 69.0335 -0.45
  69.0698 C5H9+ 1 69.0699 -1.26
  71.0127 C3H3O2+ 1 71.0128 -0.5
  71.0855 C5H11+ 1 71.0855 -0.94
  74.0963 C4H12N+ 1 74.0964 -1.43
  76.0306 C6H4+ 1 76.0308 -1.6
  77.0385 C6H5+ 1 77.0386 -1.51
  79.0178 C5H3O+ 1 79.0178 -0.27
  79.0542 C6H7+ 1 79.0542 -0.72
  80.0257 C5H4O+ 1 80.0257 -0.08
  81.0698 C6H9+ 1 81.0699 -0.82
  87.044 C4H7O2+ 1 87.0441 -0.41
  91.0542 C7H7+ 1 91.0542 0.15
  93.0335 C6H5O+ 1 93.0335 0.52
  95.0045 C5H4P+ 1 95.0045 0.39
  95.0491 C6H7O+ 1 95.0491 0.09
  98.0362 C5H6O2+ 2 98.0362 -0.01
  105.0336 C7H5O+ 1 105.0335 1.32
  105.0447 C6H5N2+ 1 105.0447 0.15
  105.0699 C8H9+ 1 105.0699 0.13
  108.0206 C6H4O2+ 2 108.0206 -0.29
  109.0649 C7H9O+ 1 109.0648 0.9
  111.0441 C6H7O2+ 2 111.0441 0.13
  113.0153 C5H6OP+ 1 113.0151 2.14
  121.0284 C7H5O2+ 2 121.0284 0.28
  121.0396 C6H5N2O+ 1 121.0396 -0.16
  122.0367 C3H9NO2P+ 2 122.0365 1.13
  122.9993 C6H4OP+ 1 122.9994 -0.88
  125.0151 C6H6OP+ 1 125.0151 -0.22
  128.062 C10H8+ 1 128.0621 -0.09
  129.0699 C10H9+ 1 129.0699 -0.05
  133.0202 C8H6P+ 1 133.0202 0.05
  141.01 C6H6O2P+ 1 141.01 -0.09
  141.0701 C11H9+ 1 141.0699 1.8
  153.0696 C12H9+ 1 153.0699 -1.74
  154.0776 C12H10+ 1 154.0777 -0.6
  171.0358 C11H8P+ 1 171.0358 -0.08
  173.0515 C11H10P+ 1 173.0515 0.39
  183.0357 C12H8P+ 1 183.0358 -0.84
  201.0461 C12H10OP+ 1 201.0464 -1.38
  219.0571 C12H12O2P+ 1 219.0569 0.58
  233.0722 C13H14O2P+ 1 233.0726 -1.73
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  50.015 603.5 1
  51.0228 1148.5 2
  53.0022 4356.8 9
  53.0386 5993.2 13
  53.9975 494.2 1
  55.0178 2366.5 5
  55.0543 1607.3 3
  57.0699 73126.3 158
  59.0491 6314.7 13
  62.9996 2089.6 4
  65.0386 170649.7 370
  67.0542 1830.7 3
  69.0335 730.3 1
  69.0698 613.3 1
  71.0127 557.1 1
  71.0855 868.1 1
  74.0963 827.8 1
  76.0306 578.4 1
  77.0385 2695.7 5
  79.0178 595.1 1
  79.0542 4581.4 9
  80.0257 523.5 1
  81.0698 829.8 1
  87.044 2870.3 6
  91.0542 2832 6
  93.0335 62325 135
  95.0045 8472.2 18
  95.0491 14899.7 32
  98.0362 6198.3 13
  105.0336 729.8 1
  105.0447 10935.2 23
  105.0699 1770.1 3
  108.0206 524.5 1
  109.0649 605 1
  111.0441 47247.1 102
  113.0153 605.6 1
  121.0284 460496.1 999
  121.0396 166534.5 361
  122.0367 624.9 1
  122.9993 765.1 1
  125.0151 673.9 1
  128.062 4948.1 10
  129.0699 4980.2 10
  133.0202 2682.1 5
  141.01 4280.3 9
  141.0701 704.4 1
  153.0696 590.4 1
  154.0776 5000 10
  171.0358 10597.1 22
  173.0515 27641 59
  183.0357 7695.8 16
  201.0461 7001.8 15
  219.0571 69045 149
  233.0722 1735.1 3
//