ACCESSION: MSBNK-CASMI_2016-SM883301
RECORD_TITLE: Bis(2-ethylhexyl)phosphate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8833

CH$NAME: Bis(2-ethylhexyl)phosphate
CH$NAME: Bis(2-ethylhexyl) hydrogen phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₃₅O₄P
CH$EXACT_MASS: 322.22730
CH$SMILES: CCCCC(CC)COP(O)(=O)OCC(CC)CCCC
CH$IUPAC: InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)
CH$LINK: CAS 141-65-1
CH$LINK: PUBCHEM CID:9275
CH$LINK: INCHIKEY SEGLCEQVOFDUPX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8918
CH$LINK: COMPTOX DTXSID1027134

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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.898 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 149.012
MS$FOCUSED_ION: PRECURSOR_M/Z 323.2346
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 2.3.1

PK$SPLASH: splash10-0002-9000000000-3e00be5695e93e7fd4cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0701 C4H9+ 1 57.0699 3.08
  71.0856 C5H11+ 1 71.0855 0.97
  98.9842 H4O4P+ 1 98.9842 0.11
  113.1326 C8H17+ 1 113.1325 0.76
  116.9948 H6O5P+ 1 116.9947 0.26
  131.0103 CH8O5P+ 1 131.0104 -0.76
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  57.0701 592693.4 85
  71.0856 890637.7 128
  98.9842 6920039 999
  113.1326 42428.6 6
  116.9948 39000.1 5
  131.0103 65117.8 9
//