ACCESSION: MSBNK-Antwerp_Univ-AN118411
RECORD_TITLE: Isodecyl diphenyl phosphate; LC-ESI-QTOF; MS2; CE: 55eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1400
AC$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 58771.5
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$SPLASH: splash10-004i-9400000000-652dec7ee1c99213e44d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0233 C4H3+ 1 51.0229 7.71
  55.0541 C4H7+ 1 55.0542 -1.9
  57.0706 C4H9+ 1 57.0699 13.5
  65.0398 C5H5+ 1 65.0386 18.78
  77.0388 C6H5+ 1 77.0386 2.78
  93.0339 C6H5O+ 1 93.0335 4.32
  95.0486 C6H7O+ 1 95.0491 -6.17
  127.0533 C10H7+ 2 127.0542 -7.68
  138.9951 C6H4O2P+ 1 138.9943 5.76
  151.0529 C5H12O3P+ 2 151.0519 6.66
  152.0618 C12H8+ 2 152.0621 -1.93
  153.0676 C5H14O3P+ 2 153.0675 0.61
  154.0718 C5H15O3P+ 1 154.0753 -22.62
  157.0019 C6H6O3P+ 1 157.0049 -19.31
  168.0564 C12H8O+ 2 168.057 -3.63
  175.0156 C6H8O4P+ 2 175.0155 0.83
  187.0299 C11H8OP+ 1 187.0307 -4.53
  215.0245 C12H8O2P+ 1 215.0256 -5.51
  251.0459 C12H12O4P+ 2 251.0468 -3.55
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  51.0233 2163.4 78
  55.0541 430.3 15
  57.0706 1489.2 53
  65.0398 472.1 17
  77.0388 27615.8 999
  93.0339 361.4 13
  95.0486 2245.9 81
  127.0533 268.5 9
  138.9951 450 16
  151.0529 728.9 26
  152.0618 8251.9 298
  153.0676 2877.2 104
  154.0718 282.8 10
  157.0019 363 13
  168.0564 996.3 36
  175.0156 2232.1 80
  187.0299 531.1 19
  215.0245 1574.8 56
  251.0459 531.9 19
//