ACCESSION: MSBNK-Eawag-EQ358902
RECORD_TITLE: Tributylphosphine oxide; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-014i-0090000000-d82e1e8926e7dfad9a92
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0228 C2H7OP+ 1 78.0229 -1.7
  92.0384 C3H9OP+ 1 92.0386 -1.23
  219.1872 C12H28OP+ 1 219.1872 -0.04
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  78.0228 7306579 2
  92.0384 3818602.2 1
  219.1872 2776061184 999
//