ACCESSION: MSBNK-CASMI_2016-SM883101
RECORD_TITLE: Triethylphosphate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8831

CH$NAME: Triethylphosphate
CH$NAME: Triethyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₅O₄P
CH$EXACT_MASS: 182.07080
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.875 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 183.0778
MS$FOCUSED_ION: PRECURSOR_M/Z 183.0781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0002-9500000000-7cb4e44b33adabcaf7bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.9734 H2O3P+ 1 80.9736 -2.06
  81.9816 H3O3P+ 1 81.9814 2.37
  98.9841 H4O4P+ 1 98.9842 -0.36
  116.9947 H6O5P+ 1 116.9947 -0.72
  127.0155 C2H8O4P+ 1 127.0155 -0.15
  131.0102 CH8O5P+ 1 131.0104 -1.46
  155.0467 C4H12O4P+ 1 155.0468 -0.43
  183.0781 C6H16O4P+ 1 183.0781 0.17
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  80.9734 955969.8 1
  81.9816 542119.2 1
  98.9841 483893632 999
  116.9947 1605324.2 3
  127.0155 182958080 377
  131.0102 878951.4 1
  155.0467 73527152 151
  183.0781 16294011 33
//