ACCESSION: MSBNK-Antwerp_Univ-AN118412
RECORD_TITLE: Isodecyl diphenyl phosphate; LC-ESI-QTOF; MS2; CE: 60eV; 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 1184
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Isodecyl diphenyl phosphate
CH$NAME: 8-methylnonyl diphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₃₁O₄P
CH$EXACT_MASS: 390.1960
CH$SMILES: CC(C)CCCCCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2
CH$IUPAC: InChI=1S/C22H31O4P/c1-20(2)14-8-4-3-5-13-19-24-27(23,25-21-15-9-6-10-16-21)26-22-17-11-7-12-18-22/h6-7,9-12,15-18,20H,3-5,8,13-14,19H2,1-2H3
CH$LINK: CAS 29761-21-5
CH$LINK: PUBCHEM CID:34697
CH$LINK: INCHIKEY RYUJRXVZSJCHDZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 31929
CH$LINK: COMPTOX DTXSID60274200

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1386
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.108 min

MS$FOCUSED_ION: BASE_PEAK 251.0465
MS$FOCUSED_ION: PRECURSOR_M/Z 391.2033
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 48564.45
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$SPLASH: splash10-004i-9300000000-3d3259823834912d4ee7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0157 C4H2+ 1 50.0151 12.33
  51.0233 C4H3+ 1 51.0229 6.88
  55.0542 C4H7+ 1 55.0542 -0.35
  57.0703 C4H9+ 1 57.0699 7.43
  65.0401 C5H5+ 1 65.0386 23.39
  77.0387 C6H5+ 1 77.0386 1.82
  95.0486 C6H7O+ 1 95.0491 -6.22
  127.0525 C3H12O3P+ 2 127.0519 5.16
  138.9934 C6H4O2P+ 1 138.9943 -6.59
  151.0532 C12H7+ 2 151.0542 -6.63
  152.0611 C12H8+ 2 152.0621 -6.29
  153.0684 C5H14O3P+ 2 153.0675 5.67
  157.0046 C6H6O3P+ 2 157.0049 -2.22
  168.0572 C12H8O+ 2 168.057 1.5
  175.0145 C6H8O4P+ 2 175.0155 -5.55
  201.0016 C14HO2+ 1 200.9971 22.32
  215.0254 C12H8O2P+ 1 215.0256 -1.24
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.0157 645.6 25
  51.0233 2383 93
  55.0542 377.9 14
  57.0703 1239.2 48
  65.0401 203.4 7
  77.0387 25563.2 999
  95.0486 1760.8 68
  127.0525 572.5 22
  138.9934 235 9
  151.0532 1264.8 49
  152.0611 5072.4 198
  153.0684 1320.4 51
  157.0046 393.7 15
  168.0572 1285.6 50
  175.0145 1343.2 52
  201.0016 225 8
  215.0254 809.1 31
//