ACCESSION: MSBNK-Antwerp_Univ-AN118114
RECORD_TITLE: Triisobutyl phosphate; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 102-1337
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.145 min

MS$FOCUSED_ION: BASE_PEAK 289.1562
MS$FOCUSED_ION: PRECURSOR_M/Z 289.1539
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 162232.87
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$SPLASH: splash10-0019-0190000000-2852ae4447f7c80bec08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.966 H3NaO4P+ 2 120.9661 -1.09
  177.0285 C4H11NaO4P+ 3 177.0287 -1.3
  178.0345 C4H12NaO4P+ 2 178.0365 -11.51
  233.0917 C8H19NaO4P+ 2 233.0913 1.85
  234.0949 C8H20NaO4P+ 1 234.0991 -17.91
  289.1547 C12H27NaO4P+ 1 289.1539 2.7
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  120.966 2524.8 30
  177.0285 16020.6 191
  178.0345 241.3 2
  233.0917 47543 567
  234.0949 2204.4 26
  289.1547 83698.5 999
//