ACCESSION: MSBNK-UFZ-WANA0813155BE0PH
RECORD_TITLE: Triethylphosphate; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Triethylphosphate
CH$NAME: triethyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₅O₄P
CH$EXACT_MASS: 182.07079559
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.581 min

MS$FOCUSED_ION: BASE_PEAK 183.0788
MS$FOCUSED_ION: PRECURSOR_M/Z 183.0781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16380179
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 3.11.2

PK$SPLASH: splash10-0002-9000000000-351ea2c4f9b6bf9e68ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.9736 H2O3P+ 1 80.9736 -0.24
  98.9841 H4O4P+ 1 98.9842 -0.34
  127.0154 C2H8O4P+ 1 127.0155 -0.37
  155.0471 C4H12O4P+ 1 155.0468 1.86
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  80.9736 35815.2 1
  98.9841 25026082 999
  127.0154 1081771.6 43
  155.0471 75162.3 3
//