ACCESSION: MSBNK-Antwerp_Univ-AN118211
RECORD_TITLE: Tributyl phosphate; LC-ESI-QTOF; MS2; CE: 55eV; R=7000; [M+H]+
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 1182
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Tributyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₂₇O₄P
CH$EXACT_MASS: 266.1647
CH$SMILES: CCCCOP(=O)(OCCCC)OCCCC
CH$IUPAC: InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3
CH$LINK: CAS 126-73-8
CH$LINK: CHEBI 35019
CH$LINK: KEGG C14439
CH$LINK: PUBCHEM CID:31357
CH$LINK: INCHIKEY STCOOQWBFONSKY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29090
CH$LINK: COMPTOX DTXSID3021986

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1044
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.145 min

MS$FOCUSED_ION: BASE_PEAK 289.1541
MS$FOCUSED_ION: PRECURSOR_M/Z 267.172
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 54213.09
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$SPLASH: splash10-001j-9000000000-79e7e524bf80a96dff4d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0703 C4H9+ 1 57.0699 6.86
  62.9639 O2P+ 1 62.963 13.84
  80.9738 H2O3P+ 1 80.9736 2.02
  98.9842 H4O4P+ 1 98.9842 -0.01
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  57.0703 536.7 17
  62.9639 1656.8 54
  80.9738 30578.5 999
  98.9842 20008.6 653
//