ACCESSION: MSBNK-Antwerp_Univ-AN118402
RECORD_TITLE: Isodecyl diphenyl phosphate; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1498
AC$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 122060.76
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$SPLASH: splash10-0udi-0090000000-e50d4deea1ac41642780
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0704 C4H9+ 1 57.0699 9.61
  71.085 C5H11+ 1 71.0855 -7.26
  77.0388 C6H5+ 1 77.0386 2.49
  85.1013 C6H13+ 1 85.1012 1.18
  95.0489 C6H7O+ 1 95.0491 -2.31
  149.0224 C8H5O3+ 1 149.0233 -6.25
  152.0638 C12H8+ 1 152.0621 11.2
  153.07 C12H9+ 2 153.0699 1.05
  157.0015 C6H6O3P+ 1 157.0049 -21.92
  215.0251 C12H8O2P+ 1 215.0256 -2.7
  233.0342 C12H10O3P+ 2 233.0362 -8.45
  251.0465 C12H12O4P+ 2 251.0468 -1.2
  252.0494 C12H13O4P+ 1 252.0546 -20.55
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0704 3620.4 36
  71.085 1637 16
  77.0388 652.3 6
  85.1013 1987.3 20
  95.0489 560.6 5
  149.0224 250.1 2
  152.0638 265.5 2
  153.07 1136.9 11
  157.0015 335.1 3
  215.0251 558.5 5
  233.0342 413 4
  251.0465 98701.7 999
  252.0494 7062.2 71
//