ACCESSION: MSBNK-Antwerp_Univ-AN118409
RECORD_TITLE: Isodecyl diphenyl phosphate; LC-ESI-QTOF; MS2; CE: 45eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1479
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.109 min

MS$FOCUSED_ION: BASE_PEAK 251.0463
MS$FOCUSED_ION: PRECURSOR_M/Z 391.2033
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 52051.47
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$SPLASH: splash10-004i-9410000000-80f310088aa4382b5eeb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0235 C4H3+ 1 51.0229 11.77
  55.0541 C4H7+ 1 55.0542 -2.03
  57.0697 C4H9+ 1 57.0699 -2.92
  77.0387 C6H5+ 1 77.0386 1.24
  95.0491 C6H7O+ 1 95.0491 -0.47
  129.0088 C5H6O2P+ 1 129.01 -9.57
  151.0537 C12H7+ 2 151.0542 -3.28
  152.0614 C12H8+ 2 152.0621 -4.25
  153.0695 C12H9+ 2 153.0699 -2.16
  154.0716 C5H15O3P+ 1 154.0753 -24.46
  157.0035 C6H6O3P+ 2 157.0049 -8.68
  168.0574 C12H8O+ 2 168.057 2.49
  175.0144 C6H8O4P+ 2 175.0155 -6.01
  176.0201 C6H9O4P+ 1 176.0233 -18
  215.0243 C12H8O2P+ 1 215.0256 -6.46
  233.0365 C12H10O3P+ 2 233.0362 1.15
  251.0448 C12H12O4P+ 2 251.0468 -7.69
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.0235 1286.9 59
  55.0541 273.5 12
  57.0697 2866 132
  77.0387 21589.3 999
  95.0491 3377.9 156
  129.0088 219.8 10
  151.0537 576.6 26
  152.0614 4594.9 212
  153.0695 4232.7 195
  154.0716 346.1 16
  157.0035 205.2 9
  168.0574 852.3 39
  175.0144 2916.5 134
  176.0201 254.2 11
  215.0243 2444.1 113
  233.0365 662 30
  251.0448 953.2 44
//