ACCESSION: MSBNK-Antwerp_Univ-AN118407
RECORD_TITLE: Isodecyl diphenyl phosphate; LC-ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1280
AC$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 73710.31
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$SPLASH: splash10-0ufr-9780000000-f7e28d13dfe83f53afd7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0236 C4H3+ 1 51.0229 12.39
  57.0703 C4H9+ 1 57.0699 6.72
  67.0537 C5H7+ 1 67.0542 -8.43
  71.0855 C5H11+ 1 71.0855 -0.56
  77.0384 C6H5+ 1 77.0386 -2.74
  95.0489 C6H7O+ 1 95.0491 -2.23
  100.0295 CH9O3P+ 2 100.0284 11.2
  149.0242 C8H5O3+ 1 149.0233 5.71
  151.0537 C12H7+ 2 151.0542 -3.79
  152.0611 C12H8+ 2 152.0621 -6.3
  153.0691 C12H9+ 2 153.0699 -5.12
  154.0722 C5H15O3P+ 1 154.0753 -20.29
  157.004 C6H6O3P+ 2 157.0049 -5.52
  168.0552 C5H13O4P+ 2 168.0546 3.54
  175.0151 C6H8O4P+ 2 175.0155 -2.24
  215.0255 C12H8O2P+ 1 215.0256 -0.51
  233.0353 C12H10O3P+ 2 233.0362 -3.72
  234.0406 C12H11O3P+ 2 234.044 -14.86
  251.0461 C12H12O4P+ 2 251.0468 -2.66
  252.0489 C12H13O4P+ 1 252.0546 -22.49
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  51.0236 979.6 58
  57.0703 2845.9 169
  67.0537 212.2 12
  71.0855 417.7 24
  77.0384 16752.9 999
  95.0489 3641.1 217
  100.0295 270 16
  149.0242 242.3 14
  151.0537 789.2 47
  152.0611 4845 288
  153.0691 10250.3 611
  154.0722 889.9 53
  157.004 685.1 40
  168.0552 625.9 37
  175.0151 2402 143
  215.0255 5266.1 314
  233.0353 2166.8 129
  234.0406 419.4 25
  251.0461 14866.8 886
  252.0489 943.1 56
//