ACCESSION: MSBNK-Antwerp_Univ-AN118201
RECORD_TITLE: Tributyl phosphate; LC-ESI-QTOF; MS2; CE: 5eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1448
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min

MS$FOCUSED_ION: BASE_PEAK 289.1542
MS$FOCUSED_ION: PRECURSOR_M/Z 267.172
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 58643.54
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$SPLASH: splash10-0002-9110000000-2dea59b5edc0dbaa4871
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0696 C4H9+ 1 57.0699 -4.51
  80.9735 H2O3P+ 1 80.9736 -0.96
  98.9842 H4O4P+ 1 98.9842 0.21
  155.0465 C4H12O4P+ 2 155.0468 -1.92
  211.1085 C8H20O4P+ 1 211.1094 -4.16
  267.1705 C12H28O4P+ 1 267.172 -5.44
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  57.0696 413.5 9
  80.9735 682.4 15
  98.9842 43924.1 999
  155.0465 5288 120
  211.1085 3922.4 89
  267.1705 2178.4 49
//