ACCESSION: MSBNK-Antwerp_Univ-AN116729
RECORD_TITLE: Di-n-butyl phosphate; LC-ESI-QTOF; MS2; CE: 25eV; 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 1167
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Di-n-butyl phosphate
CH$NAME: Dibutyl phosphate
CH$NAME: dibutyl hydrogen phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₉O₄P
CH$EXACT_MASS: 210.1021
CH$SMILES: CCCCOP(=O)(O)OCCCC
CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10)
CH$LINK: CAS 19069-28-4
CH$LINK: CHEBI 166473
CH$LINK: PUBCHEM CID:7881
CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7593
CH$LINK: COMPTOX DTXSID3040728

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1497
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.149 min

MS$FOCUSED_ION: BASE_PEAK 209.0954
MS$FOCUSED_ION: PRECURSOR_M/Z 209.0948
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 168500.33
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$SPLASH: splash10-004i-9000000000-b5752690b60d345bf712
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9638 O2P- 1 62.9641 -4.87
  76.9781 CH2O2P- 1 76.9798 -22.33
  78.9583 O3P- 1 78.9591 -9.67
  96.968 H2O4P- 1 96.9696 -16.86
  109.0061 C2H6O3P- 1 109.006 0.95
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  62.9638 15035.1 110
  76.9781 416 3
  78.9583 136266 999
  96.968 388.9 2
  109.0061 209.1 1
//