ACCESSION: MSBNK-Antwerp_Univ-AN116401
RECORD_TITLE: Triamylphosphate; LC-ESI-QTOF; MS2; CE: 5eV; 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 1164
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Triamylphosphate
CH$NAME: tripentyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₃₃O₄P
CH$EXACT_MASS: 308.2116
CH$SMILES: CCCCCOP(=O)(OCCCCC)OCCCCC
CH$IUPAC: InChI=1S/C15H33O4P/c1-4-7-10-13-17-20(16,18-14-11-8-5-2)19-15-12-9-6-3/h4-15H2,1-3H3
CH$LINK: CAS 2528-38-3
CH$LINK: PUBCHEM CID:75665
CH$LINK: INCHIKEY QJAVUVZBMMXBRO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 68185
CH$LINK: COMPTOX DTXSID3052698

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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 59-1433
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.111 min

MS$FOCUSED_ION: BASE_PEAK 309.2189
MS$FOCUSED_ION: PRECURSOR_M/Z 309.2189
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 197157.75
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$SPLASH: splash10-0002-9000000000-09237ca5cb529bc5b9bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9642 O2P+ 1 62.963 18.53
  71.0844 C5H11+ 1 71.0855 -16.14
  80.9727 H2O3P+ 1 80.9736 -10.66
  98.9841 H4O4P+ 1 98.9842 -0.58
  169.0621 C5H14O4P+ 2 169.0624 -1.81
  237.1035 C13H18O2P+ 1 237.1039 -1.76
  239.1408 C10H24O4P+ 1 239.1407 0.67
  240.1413 C13H20O4+ 1 240.1356 23.66
  309.2184 C15H34O4P+ 1 309.2189 -1.79
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  62.9642 502.3 3
  71.0844 210.4 1
  80.9727 1223.7 8
  98.9841 147294.2 999
  169.0621 13068.2 88
  237.1035 229.4 1
  239.1408 15372.9 104
  240.1413 550.1 3
  309.2184 12212.2 82
//