ACCESSION: MSBNK-Eawag-EQ358905
RECORD_TITLE: Tributylphosphine 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 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$SPLASH: splash10-02vl-9430000000-0dddf2188cef1ea7e628
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.9995 H4OP+ 1 50.9994 0.63
  53.0022 C3HO+ 1 53.0022 1.11
  55.0542 C4H7+ 1 55.0542 0.06
  56.9889 C2H2P+ 1 56.9889 -0.05
  57.0699 C4H9+ 1 57.0699 0.23
  59.0045 C2H4P+ 1 59.0045 0.12
  61.0202 C2H6P+ 1 61.0202 0.27
  62.9994 CH4OP+ 1 62.9994 0.03
  64.0072 CH5OP+ 1 64.0073 -0.04
  64.9787 H2O2P+ 1 64.9787 -0.04
  65.0151 CH6OP+ 1 65.0151 0.65
  67.9893 C3O2+ 1 67.9893 -0.01
  69.0699 C5H9+ 1 69.0699 -0.24
  73.0201 C3H6P+ 1 73.0202 -0.87
  75.0358 C3H8P+ 1 75.0358 -0.31
  77.0151 C2H6OP+ 1 77.0151 -0.36
  78.0229 C2H7OP+ 1 78.0229 -0.42
  78.9943 CH4O2P+ 1 78.9943 -0.66
  79.0308 C2H8OP+ 1 79.0307 0.41
  83.0856 C6H11+ 1 83.0855 0.4
  87.0358 C4H8P+ 1 87.0358 0.42
  89.0515 C4H10P+ 1 89.0515 -0.04
  91.0308 C3H8OP+ 1 91.0307 0.57
  92.0386 C3H9OP+ 1 92.0386 0.08
  93.01 C2H6O2P+ 1 93.01 0.3
  95.0256 C2H8O2P+ 1 95.0256 0.08
  103.0671 C5H12P+ 1 103.0671 -0.13
  105.0464 C4H10OP+ 1 105.0464 0.21
  106.0542 C4H11OP+ 1 106.0542 0.07
  107.062 C4H12OP+ 1 107.062 0.02
  119.0621 C5H12OP+ 1 119.062 0.35
  120.0699 C5H13OP+ 1 120.0699 0.22
  121.0413 C4H10O2P+ 1 121.0413 -0.27
  121.0776 C5H14OP+ 1 121.0777 -0.65
  133.0777 C6H14OP+ 1 133.0777 0.01
  134.0857 C6H15OP+ 1 134.0855 1.54
  135.057 C5H12O2P+ 1 135.0569 0.28
  135.0933 C6H16OP+ 1 135.0933 -0.58
  145.1141 C8H18P+ 1 145.1141 0.11
  147.0933 C7H16OP+ 1 147.0933 0.01
  149.0728 C6H14O2P+ 1 149.0726 1.26
  161.109 C8H18OP+ 1 161.109 0.07
  162.1167 C8H19OP+ 1 162.1168 -0.45
  163.1246 C8H20OP+ 1 163.1246 0.07
  175.1247 C9H20OP+ 1 175.1246 0.12
  177.1403 C9H22OP+ 1 177.1403 0.01
  189.1402 C10H22OP+ 1 189.1403 -0.68
  191.1559 C10H24OP+ 1 191.1559 0.11
  219.1873 C12H28OP+ 1 219.1872 0.51
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  50.9995 655767.6 1
  53.0022 2400779.5 5
  55.0542 14938547 34
  56.9889 2591373 6
  57.0699 43058532 100
  59.0045 4738287 11
  61.0202 29035852 68
  62.9994 65494200 153
  64.0072 33016858 77
  64.9787 1615711.1 3
  65.0151 642948.2 1
  67.9893 1561512.8 3
  69.0699 1185854.2 2
  73.0201 442492.9 1
  75.0358 3574449.2 8
  77.0151 10230612 23
  78.0229 382211680 895
  78.9943 5900871 13
  79.0308 2314171.8 5
  83.0856 572041.8 1
  87.0358 7417851 17
  89.0515 27136310 63
  91.0308 12348656 28
  92.0386 290257056 679
  93.01 20274242 47
  95.0256 16456897 38
  103.0671 15596323 36
  105.0464 22214162 52
  106.0542 14962318 35
  107.062 51316016 120
  119.0621 6613739.5 15
  120.0699 13187658 30
  121.0413 1679918.1 3
  121.0776 2037717 4
  133.0777 35032308 82
  134.0857 1832905 4
  135.057 8961339 20
  135.0933 9732635 22
  145.1141 4255821 9
  147.0933 42492660 99
  149.0728 1422327.5 3
  161.109 30955318 72
  162.1167 569371.2 1
  163.1246 166989584 391
  175.1247 27022770 63
  177.1403 9227424 21
  189.1402 1128115.6 2
  191.1559 32003458 74
  219.1873 426504512 999
//