ACCESSION: MSBNK-Antwerp_Univ-AN118401
RECORD_TITLE: Isodecyl diphenyl 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 5 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1422
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.107 min

MS$FOCUSED_ION: BASE_PEAK 251.0464
MS$FOCUSED_ION: PRECURSOR_M/Z 391.2033
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 125262.49
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$SPLASH: splash10-0udi-0090000000-dde3156179565d6c6a40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0705 C4H9+ 1 57.0699 10.77
  71.0862 C5H11+ 1 71.0855 9.32
  77.0385 C6H5+ 1 77.0386 -0.73
  85.101 C6H13+ 1 85.1012 -2.6
  95.0503 C6H7O+ 1 95.0491 12.03
  149.0242 C8H5O3+ 1 149.0233 5.69
  152.0641 C12H8+ 1 152.0621 13.56
  157.0058 C6H6O3P+ 2 157.0049 5.47
  215.0275 C12H8O2P+ 1 215.0256 8.5
  233.035 C12H10O3P+ 2 233.0362 -5.32
  251.0466 C12H12O4P+ 2 251.0468 -0.77
  252.0501 C12H13O4P+ 1 252.0546 -17.68
  391.201 C22H32O4P+ 1 391.2033 -5.72
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0705 2207.2 21
  71.0862 1639.1 15
  77.0385 927.2 8
  85.101 731.1 7
  95.0503 285 2
  149.0242 457.6 4
  152.0641 211.6 2
  157.0058 268.5 2
  215.0275 231.9 2
  233.035 225.1 2
  251.0466 103179.9 999
  252.0501 7703.7 74
  391.201 2188.2 21
//