ACCESSION: MSBNK-Antwerp_Univ-AN116725
RECORD_TITLE: Di-n-butyl 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1498
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min

MS$FOCUSED_ION: BASE_PEAK 209.0968
MS$FOCUSED_ION: PRECURSOR_M/Z 209.0948
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 153973.04
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$SPLASH: splash10-004i-9000000000-779e34660f6422a39f6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9643 O2P- 1 62.9641 2.55
  76.9805 CH2O2P- 1 76.9798 8.86
  78.9595 O3P- 1 78.9591 5.02
  137.0011 C3H6O4P- 1 137.0009 1.17
  153.0322 C4H10O4P- 1 153.0322 0.1
  154.0401 C4H11O4P- 1 154.04 0.25
  209.0953 C8H18O4P- 1 209.0948 2.21
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  62.9643 4186.3 35
  76.9805 204.1 1
  78.9595 118894.8 999
  137.0011 307.4 2
  153.0322 2828.3 23
  154.0401 256.6 2
  209.0953 11678.5 98
//