ACCESSION: MSBNK-Athens_Univ-AU247401
RECORD_TITLE: Triethylphosphate; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2474

CH$NAME: Triethylphosphate
CH$NAME: triethyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₁₅O₄P
CH$EXACT_MASS: 182.0707956
CH$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$INSTRUMENT: Bruker maXis Impact
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.120 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 183.0776
MS$FOCUSED_ION: PRECURSOR_M/Z 183.0781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0a7i-0900000000-2cc7b992e9c1f071a020
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0147 C2H8O4P+ 1 127.0155 -6.36
  128.0192 C[13]CH8O4P+ 1 128.0194 -1.28
  129.0182 C5H5O4+ 1 129.0182 -0.34
  155.0461 C4H12O4P+ 1 155.0468 -4.23
  156.0495 C3[13]CH12O4P+ 1 156.0507 -7.59
  157.0498 C4H12O3[18]OP+ 1 157.0516 -11.17
  168.0556 C5H13O4P+ 1 168.0546 5.77
  183.0772 C6H16O4P+ 1 183.0781 -5.01
  184.0805 C5[13]CH16O4P+ 1 184.082 -8.22
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  127.0147 27400 589
  128.0192 976 20
  129.0182 568 12
  155.0461 46436 999
  156.0495 1888 40
  157.0498 444 9
  168.0556 312 6
  183.0772 25940 558
  184.0805 1532 32
//