ACCESSION: MSBNK-Antwerp_Univ-AN118001
RECORD_TITLE: Tris(2-butoxyethyl) 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 1180
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Tris(2-butoxyethyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₃₉O₇P
CH$EXACT_MASS: 398.2433
CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3
CH$LINK: CAS 78-51-3
CH$LINK: CHEBI 35038
CH$LINK: KEGG C14446
CH$LINK: PUBCHEM CID:6540
CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6292
CH$LINK: COMPTOX DTXSID5021758

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 53-1346
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.114 min

MS$FOCUSED_ION: BASE_PEAK 399.2511
MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 46140.22
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$SPLASH: splash10-0002-1349000000-3e4cf6c128f2d3363dc5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0549 C4H7+ 1 55.0542 11.36
  57.0706 C4H9+ 1 57.0699 13.34
  83.0871 C6H11+ 1 83.0855 18.7
  98.9844 H4O4P+ 1 98.9842 1.93
  101.0959 C6H13O+ 1 101.0961 -1.81
  143.0101 C2H8O5P+ 2 143.0104 -1.79
  199.0728 C6H16O5P+ 2 199.073 -1.18
  200.0764 C13H13P+ 2 200.0749 7.42
  299.1619 C12H28O6P+ 1 299.1618 0.35
  300.1631 C15H24O6+ 2 300.1567 21.18
  399.2501 C18H40O7P+ 1 399.2506 -1.4
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.0549 647 37
  57.0706 487 27
  83.0871 770 44
  98.9844 467.7 26
  101.0959 790.7 45
  143.0101 403.4 23
  199.0728 6318.1 362
  200.0764 354.2 20
  299.1619 8895.3 509
  300.1631 987 56
  399.2501 17432.9 999
//