ACCESSION: MSBNK-Eawag-EQ358909
RECORD_TITLE: Tributylphosphine 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 3589

CH$NAME: Tributylphosphine oxide
CH$NAME: Tri-n-butylphosphine oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₇OP
CH$EXACT_MASS: 218.17995
CH$SMILES: CCCCP(=O)(CCCC)CCCC
CH$IUPAC: InChI=1S/C12H27OP/c1-4-7-10-14(13,11-8-5-2)12-9-6-3/h4-12H2,1-3H3
CH$LINK: CAS 814-29-9
CH$LINK: PUBCHEM CID:13138
CH$LINK: INCHIKEY MNZAKDODWSQONA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12586
CH$LINK: COMPTOX DTXSID2061149

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 11.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 219.1869
MS$FOCUSED_ION: PRECURSOR_M/Z 219.1872
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$SPLASH: splash10-03di-9000000000-8460c3f074020d9063c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.92
  53.9974 C2NO+ 1 53.9974 0
  55.0543 C4H7+ 1 55.0542 0.42
  56.9889 C2H2P+ 1 56.9889 0.12
  59.0045 C2H4P+ 1 59.0045 0.45
  61.0202 C2H6P+ 1 61.0202 0.44
  61.9916 CH3OP+ 1 61.9916 -0.37
  62.9994 CH4OP+ 1 62.9994 0.19
  64.0073 CH5OP+ 1 64.0073 0.27
  64.9786 H2O2P+ 1 64.9787 -1.88
  65.0151 CH6OP+ 1 65.0151 0.19
  67.9892 C3O2+ 1 67.9893 -0.89
  71.0045 C3H4P+ 1 71.0045 -0.61
  72.0124 C3H5P+ 1 72.0123 0.3
  73.0202 C3H6P+ 1 73.0202 0.64
  74.9994 C2H4OP+ 1 74.9994 -0.1
  77.015 C2H6OP+ 1 77.0151 -0.62
  78.0229 C2H7OP+ 1 78.0229 -0.42
  78.9942 CH4O2P+ 1 78.9943 -1.55
  81.01 CH6O2P+ 1 81.01 0.22
  91.0308 C3H8OP+ 1 91.0307 0.79
  92.0387 C3H9OP+ 1 92.0386 1.05
  93.0101 C2H6O2P+ 1 93.01 0.94
  95.0257 C2H8O2P+ 1 95.0256 0.39
  105.0465 C4H10OP+ 1 105.0464 1.35
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  53.0022 4358989 13
  53.9974 1133575.8 3
  55.0543 1823804.5 5
  56.9889 15465390 49
  59.0045 5987366.5 19
  61.0202 1301388.6 4
  61.9916 375095.6 1
  62.9631 27606006 87
  62.9994 313892000 999
  64.0073 11812057 37
  64.9786 1631601.6 5
  65.0151 1426563.5 4
  67.9892 515335.5 1
  71.0045 775060.1 2
  72.0124 889748.6 2
  73.0202 466937.8 1
  74.9994 4144760.5 13
  77.015 31027566 98
  78.0229 8672114 27
  78.9942 1964058.9 6
  81.01 2701533 8
  91.0308 2358741.8 7
  92.0387 1144120.1 3
  93.0101 2179799 6
  95.0257 35637792 113
  105.0465 524895.6 1
//