ACCESSION: MSBNK-Antwerp_Univ-AN116501
RECORD_TITLE: Bis(3,5,5-trimethylhexyl)phosphate; 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 1165
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Bis(3,5,5-trimethylhexyl)phosphate
CH$NAME: bis(3,5,5-trimethylhexyl) hydrogen phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₃₉O₄P
CH$EXACT_MASS: 350.2586
CH$SMILES: CC(CCOP(=O)(O)OCCC(C)CC(C)(C)C)CC(C)(C)C
CH$IUPAC: InChI=1S/C18H39O4P/c1-15(13-17(3,4)5)9-11-21-23(19,20)22-12-10-16(2)14-18(6,7)8/h15-16H,9-14H2,1-8H3,(H,19,20)
CH$LINK: CAS 7153-98-2
CH$LINK: PUBCHEM CID:96179
CH$LINK: INCHIKEY LPOAIFBVIQAMFA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 86821
CH$LINK: COMPTOX DTXSID10992028

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1422
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Extend-C18 3.5um, 2.1x50mm, Agilent Technologies
AC$CHROMATOGRAPHY: FLOW_GRADIENT 80/20 at 0 min, 80/20 at 0.5 min, 5/95 at 6 min, 5/95 at 7 min, 80/20 at 7.1 min, 80/20 at 10 min
AC$CHROMATOGRAPHY: FLOW_RATE 350 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.691 min

MS$FOCUSED_ION: BASE_PEAK 351.2659
MS$FOCUSED_ION: PRECURSOR_M/Z 351.2659
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 39464.84
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$SPLASH: splash10-00dj-9000000000-9efd5e729c7afb2b57b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0701 C4H9+ 1 57.0699 3.88
  69.0705 C5H9+ 1 69.0699 9.63
  71.0857 C5H11+ 1 71.0855 1.76
  98.9841 H4O4P+ 1 98.9842 -0.46
  127.1462 C2H24O3P+ 2 127.1458 3.5
  225.1245 C9H22O4P+ 2 225.125 -2.14
  351.2661 C18H40O4P+ 1 351.2659 0.72
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  57.0701 6311.1 408
  69.0705 833.5 53
  71.0857 15446.6 999
  98.9841 11711.3 757
  127.1462 227.6 14
  225.1245 661.6 42
  351.2661 1166.9 75
//