ACCESSION: MSBNK-Eawag-EQ358908
RECORD_TITLE: Tributylphosphine oxide; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-03di-9000000000-45f5807ecdf550146a43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.9994 H4OP+ 1 50.9994 0.24
  53.0022 C3HO+ 1 53.0022 0.36
  53.9975 C2NO+ 1 53.9974 0.55
  55.0543 C4H7+ 1 55.0542 0.61
  56.9889 C2H2P+ 1 56.9889 0.3
  57.0699 C4H9+ 1 57.0699 0.41
  59.0045 C2H4P+ 1 59.0045 0.29
  61.0202 C2H6P+ 1 61.0202 0.11
  61.9916 CH3OP+ 1 61.9916 -0.37
  62.9994 CH4OP+ 1 62.9994 0.03
  64.0073 CH5OP+ 1 64.0073 0.11
  64.9786 H2O2P+ 1 64.9787 -1.88
  65.0151 CH6OP+ 1 65.0151 0.03
  67.9893 C3O2+ 1 67.9893 -0.16
  71.0045 C3H4P+ 1 71.0045 -0.47
  72.0123 C3H5P+ 1 72.0123 -0.25
  73.0201 C3H6P+ 1 73.0202 -0.32
  74.9994 C2H4OP+ 1 74.9994 -0.1
  77.015 C2H6OP+ 1 77.0151 -0.62
  78.0229 C2H7OP+ 1 78.0229 -0.04
  78.9944 CH4O2P+ 1 78.9943 0.22
  79.0307 C2H8OP+ 1 79.0307 0.03
  81.01 CH6O2P+ 1 81.01 -0.15
  91.0308 C3H8OP+ 1 91.0307 0.68
  92.0386 C3H9OP+ 1 92.0386 0.19
  93.01 C2H6O2P+ 1 93.01 0.51
  95.0257 C2H8O2P+ 1 95.0256 0.39
  105.0464 C4H10OP+ 1 105.0464 0.3
  109.0414 C3H10O2P+ 1 109.0413 0.8
  133.0778 C6H14OP+ 1 133.0777 0.77
  147.0934 C7H16OP+ 1 147.0933 0.76
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  50.9994 1076526.2 2
  53.0022 4960880.5 10
  53.9975 1950152.5 4
  55.0543 5459308 11
  56.9889 16792830 36
  57.0699 2526786.5 5
  59.0045 12038034 26
  61.0202 6934880 15
  61.9916 988153.4 2
  62.9994 457834432 999
  64.0073 31858504 69
  64.9786 1711253.4 3
  65.0151 1514857.9 3
  67.9893 1689250.2 3
  71.0045 1054019.5 2
  72.0123 1155407.6 2
  73.0201 1829743 3
  74.9994 4492746 9
  77.015 79741520 173
  78.0229 53485608 116
  78.9944 3716997.8 8
  79.0307 1033399.6 2
  81.01 3088394 6
  91.0308 8188274 17
  92.0386 14688441 32
  93.01 10973899 23
  95.0257 88954328 194
  105.0464 4134776.2 9
  109.0414 1324305 2
  133.0778 1335612.1 2
  147.0934 501293.8 1
//