ACCESSION: MSBNK-Antwerp_Univ-AN118116
RECORD_TITLE: Triisobutyl phosphate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+
DATE: 2021.08.09
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1181
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Triisobutyl phosphate
CH$NAME: tris(2-methylpropyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₇O₄P
CH$EXACT_MASS: 266.1647
CH$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$INSTRUMENT: Agilent 6560 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-291
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min

MS$FOCUSED_ION: BASE_PEAK 289.1553
MS$FOCUSED_ION: PRECURSOR_M/Z 289.1539
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5866.95
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 3.1.1

PK$SPLASH: splash10-00ai-0950000000-c0722a8b6475579a028e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0708 C4H9+ 1 57.0699 16.26
  102.9552 HNaO3P+ 1 102.9556 -3.49
  120.9662 H3NaO4P+ 2 120.9661 0.37
  177.0276 C4H11NaO4P+ 3 177.0287 -6.54
  233.0905 C8H19NaO4P+ 2 233.0913 -3.55
  289.1524 C12H27NaO4P+ 1 289.1539 -5.21
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  57.0708 246 151
  102.9552 389 239
  120.9662 1108.2 683
  177.0276 1579.5 973
  233.0905 1620.2 999
  289.1524 329.3 203
//