ACCESSION: MSBNK-Athens_Univ-AU246801
RECORD_TITLE: Tri-isobutylphosphate; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2468

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: 266.1646960
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.534 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 267.1723
MS$FOCUSED_ION: PRECURSOR_M/Z 267.172
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0bt9-0890000000-e2c60e7694f0847781d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  155.046 C4H12O4P+ 2 155.0468 -5.14
  156.0494 C3[13]CH12O4P+ 1 156.0507 -8.39
  157.0503 C4H12O3[18]OP+ 1 157.0516 -8.02
  173.0559 C11H9O2+ 1 173.0597 -22.24
  173.1513 C10H21O2+ 1 173.1536 -13.07
  211.1094 C8H20O4P+ 1 211.1094 -0.01
  212.1124 C7[13]CH20O4P+ 1 212.1133 -4.01
  213.1146 C11H17O4+ 1 213.1121 11.43
  251.1793 C12H28O3P+ 1 251.1771 9.01
  267.1716 C12H28O4P+ 1 267.172 -1.48
  268.174 C11[13]CH28O4P+ 1 268.1759 -6.9
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  155.046 56980 999
  156.0494 3112 54
  157.0503 632 11
  173.0559 720 12
  173.1513 548 9
  211.1094 42532 745
  212.1124 4824 84
  213.1146 688 12
  251.1793 360 6
  267.1716 12028 210
  268.174 2016 35
//