ACCESSION: MSBNK-Antwerp_Univ-AN118406
RECORD_TITLE: Isodecyl diphenyl phosphate; LC-ESI-QTOF; MS2; CE: 30eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1312
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.110 min

MS$FOCUSED_ION: BASE_PEAK 251.0467
MS$FOCUSED_ION: PRECURSOR_M/Z 391.2033
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 59717.03
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$SPLASH: splash10-0udi-5490000000-5b60299c70987e797eb9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0237 C4H3+ 1 51.0229 15.65
  57.0701 C4H9+ 1 57.0699 3.43
  71.0856 C5H11+ 1 71.0855 1.13
  77.0386 C6H5+ 1 77.0386 0.18
  85.1012 C6H13+ 1 85.1012 0.18
  95.0485 C6H7O+ 1 95.0491 -6.95
  151.0542 C12H7+ 2 151.0542 -0.32
  152.0615 C12H8+ 2 152.0621 -3.84
  153.0697 C12H9+ 2 153.0699 -1.33
  157.0051 C6H6O3P+ 2 157.0049 1.23
  168.0562 C12H8O+ 2 168.057 -4.46
  171.0786 C5H16O4P+ 2 171.0781 2.91
  175.0148 C6H8O4P+ 2 175.0155 -3.6
  215.0256 C12H8O2P+ 1 215.0256 -0.41
  233.0345 C12H10O3P+ 2 233.0362 -7.39
  234.0431 C12H11O3P+ 2 234.044 -4.07
  251.0467 C12H12O4P+ 2 251.0468 -0.37
  252.0488 C12H13O4P+ 1 252.0546 -22.91
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.0237 665.9 32
  57.0701 2882.4 139
  71.0856 487.9 23
  77.0386 8265.8 398
  85.1012 328.3 15
  95.0485 4067.9 196
  151.0542 814.8 39
  152.0615 3383.6 163
  153.0697 5274.6 254
  157.0051 1115.4 53
  168.0562 227 10
  171.0786 265.5 12
  175.0148 995 47
  215.0256 2612.1 125
  233.0345 1380 66
  234.0431 238.6 11
  251.0467 20713.6 999
  252.0488 1768.8 85
//