ACCESSION: MSBNK-Athens_Univ-AU507004
RECORD_TITLE: Triethylphosphite; GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2021.04.20
AUTHORS: Chrysoula Kanakaki, Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2021 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5070

CH$NAME: Triethylphosphite
CH$COMPOUND_CLASS: N/A; Food Contact Material
CH$FORMULA: C₆H₁₅O₃P
CH$EXACT_MASS: 166.0759
CH$SMILES: CCOP(OCC)OCC
CH$IUPAC: InChI=1S/C6H15O3P/c1-4-7-10(8-5-2)9-6-3/h4-6H2,1-3H3
CH$LINK: CAS 122-52-1
CH$LINK: PUBCHEM CID:31215
CH$LINK: INCHIKEY BDZBKCUKTQZUTL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28956

AC$INSTRUMENT: Bruker 450 GC coupled to maXis Impact
AC$INSTRUMENT_TYPE: GC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Rxi-5Sil MS column, 30m, 0.25mm i.d., 0.25µm film thickness, Restek
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE_GRADIENT 55oC at 0 min, 55oC at 3 min, 180oC at 11.33 min with 15oC/min, 280oC at 26.72 min with 6.5oC/min, 280oC at 31.72 min, 300oC at 33.72 min with 10oC/min, 300oC at 39 min
AC$CHROMATOGRAPHY: FLOW_RATE 1.5 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.902 min
AC$CHROMATOGRAPHY: SOLVENT A Helium

MS$FOCUSED_ION: BASE_PEAK 167.0882
MS$FOCUSED_ION: PRECURSOR_M/Z 167.0832
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.16.0

PK$SPLASH: splash10-016r-0900000000-7c956a3512db201a70bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0543 C2H12O3P+ 1 115.0519 21.38
  128.0616 C3H13O3P+ 1 128.0597 15.21
  139.055 C4H12O3P+ 1 139.0519 22.96
  153.0683 C5H14O3P+ 1 153.0675 5.38
  166.0775 C6H15O3P+ 1 166.0753 13.2
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  115.0543 700 642
  128.0616 1088 999
  139.055 428 392
  153.0683 460 422
  166.0775 880 808
//