ACCESSION: MSBNK-Antwerp_Univ-AN116901
RECORD_TITLE: Triethylphosphate; 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 1169
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Triethylphosphate
CH$NAME: triethyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₅O₄P
CH$EXACT_MASS: 182.0708
CH$SMILES: CCOP(=O)(OCC)OCC
CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3
CH$LINK: CAS 78-40-0
CH$LINK: CHEBI 45927
CH$LINK: PUBCHEM CID:6535
CH$LINK: INCHIKEY DQWPFSLDHJDLRL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6287
CH$LINK: COMPTOX DTXSID8026228

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-1151
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.109 min

MS$FOCUSED_ION: BASE_PEAK 98.9842
MS$FOCUSED_ION: PRECURSOR_M/Z 183.0781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 50257.53
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$SPLASH: splash10-0002-9500000000-c6c9f63926a354555d80
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.9736 H2O3P+ 1 80.9736 -0.01
  98.9841 H4O4P+ 1 98.9842 -0.4
  127.0155 C2H8O4P+ 1 127.0155 0.07
  155.0468 C4H12O4P+ 1 155.0468 0.15
  183.0787 C6H16O4P+ 1 183.0781 3.22
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  80.9736 741.6 25
  98.9841 28872.4 999
  127.0155 11351.1 392
  155.0468 5605.6 193
  183.0787 1271.5 43
//