ACCESSION: MSBNK-CASMI_2016-SM880801
RECORD_TITLE: Tri-isobutylphosphate; 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 8808

CH$NAME: Tri-isobutylphosphate
CH$NAME: Triisobutyl phosphate
CH$NAME: Tris(2-methylpropyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₇O₄P
CH$EXACT_MASS: 266.16470
CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C
CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3
CH$LINK: CAS 126-71-6
CH$LINK: PUBCHEM CID:31355
CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29088
CH$LINK: COMPTOX DTXSID8040698

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

MS$FOCUSED_ION: BASE_PEAK 267.1716
MS$FOCUSED_ION: PRECURSOR_M/Z 267.172
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$SPLASH: splash10-0002-9000000000-9db29eb874c1325dd8dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0701 C4H9+ 1 57.0699 3.15
  80.9737 H2O3P+ 1 80.9736 0.86
  98.9842 H4O4P+ 1 98.9842 0.03
  116.9948 H6O5P+ 1 116.9947 0.13
  131.0103 CH8O5P+ 1 131.0104 -0.29
  155.0468 C4H12O4P+ 1 155.0468 -0.04
  211.1094 C8H20O4P+ 1 211.1094 0.04
  267.1724 C12H28O4P+ 1 267.172 1.51
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  57.0701 8165348.5 22
  80.9737 774071.3 2
  98.9842 362643968 999
  116.9948 1483743.4 4
  131.0103 1921349.5 5
  155.0468 14322667 39
  211.1094 5332777 14
  267.1724 556600.7 1
//