ACCESSION: MSBNK-Antwerp_Univ-AN116407
RECORD_TITLE: Triamylphosphate; LC-ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1267
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min

MS$FOCUSED_ION: BASE_PEAK 331.2012
MS$FOCUSED_ION: PRECURSOR_M/Z 309.2189
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 95333.66
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$SPLASH: splash10-0002-9000000000-8a232548f789c666e32d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0545 C4H7+ 1 55.0542 4.79
  62.9634 O2P+ 1 62.963 5.25
  80.9738 H2O3P+ 1 80.9736 1.93
  98.9843 H4O4P+ 1 98.9842 0.99
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  55.0545 240.4 2
  62.9634 900.1 11
  80.9738 11300.2 139
  98.9843 80824.7 999
//