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MassBank Record: MSBNK-Antwerp_Univ-AN116912

Triethylphosphate; LC-ESI-QTOF; MS2; CE: 60eV; R=7000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Antwerp_Univ-AN116912
RECORD_TITLE: Triethylphosphate; LC-ESI-QTOF; MS2; CE: 60eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 62-1124
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.145 min

MS$FOCUSED_ION: BASE_PEAK 205.0602
MS$FOCUSED_ION: PRECURSOR_M/Z 183.0781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15250.42
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$SPLASH: splash10-01q9-9000000000-7439f3b5287358c0e5e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9635 O2P+ 1 62.963 6.92
  80.9737 H2O3P+ 1 80.9736 1.47
  98.9822 H4O4P+ 1 98.9842 -20.2
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  62.9635 5285.4 570
  80.9737 9257.6 999
  98.9822 235.9 25
//

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