ACCESSION: MSBNK-UFZ-UF418803
RECORD_TITLE: Tri-isobutylphosphate; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4188

CH$NAME: Tri-isobutylphosphate
CH$NAME: Triisobutylphosphate
CH$NAME: Tris(2-methylpropyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₇O₄P
CH$EXACT_MASS: 266.1647
CH$SMILES: O=P(OCC(C)C)(OCC(C)C)OCC(C)C
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 26.725 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 267.1725
MS$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 2.2.1

PK$SPLASH: splash10-0002-9400000000-1435ea6f4ddd90afaac0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  98.9845 H4O4P+ 1 98.9842 3.15
  155.0474 C4H12O4P+ 1 155.0468 4.09
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  98.9845 26687.4 999
  155.0474 12694.4 475
//