ACCESSION: MSBNK-Antwerp_Univ-AN118405
RECORD_TITLE: Isodecyl diphenyl phosphate; LC-ESI-QTOF; MS2; CE: 25eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1409
AC$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 71220.39
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$SPLASH: splash10-0udi-1190000000-9a3a7d771e7e715e9c4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0703 C4H9+ 1 57.0699 6.7
  71.0864 C5H11+ 1 71.0855 11.72
  77.0391 C6H5+ 1 77.0386 6.57
  85.1012 C6H13+ 1 85.1012 -0.23
  95.0483 C6H7O+ 1 95.0491 -9.31
  122.0295 C7H7P+ 1 122.028 12.09
  152.0618 C12H8+ 2 152.0621 -1.38
  153.0693 C12H9+ 2 153.0699 -3.58
  154.0716 C5H15O3P+ 1 154.0753 -23.95
  157.0044 C6H6O3P+ 2 157.0049 -2.92
  168.0563 C12H8O+ 2 168.057 -4.03
  175.0149 C6H8O4P+ 2 175.0155 -2.99
  215.0257 C12H8O2P+ 1 215.0256 0.42
  233.0356 C12H10O3P+ 2 233.0362 -2.47
  234.0426 C12H11O3P+ 2 234.044 -6.11
  251.0468 C12H12O4P+ 2 251.0468 0.01
  252.0505 C12H13O4P+ 1 252.0546 -16.4
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.0703 2487.3 58
  71.0864 872.1 20
  77.0391 3712.3 87
  85.1012 461.4 10
  95.0483 1811.5 42
  122.0295 236.7 5
  152.0618 916.5 21
  153.0693 5868.5 139
  154.0716 700.7 16
  157.0044 777.5 18
  168.0563 531.2 12
  175.0149 1087.2 25
  215.0257 2006.5 47
  233.0356 1716.7 40
  234.0426 339.8 8
  251.0468 42155 999
  252.0505 2301.3 54
//