ACCESSION: MSBNK-Antwerp_Univ-AN118404
RECORD_TITLE: Isodecyl diphenyl phosphate; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1494
AC$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 78241.85
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$SPLASH: splash10-0udi-1090000000-9ace5dfa5b80d987c9af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.69
  71.0857 C5H11+ 1 71.0855 1.75
  77.0384 C6H5+ 1 77.0386 -2.29
  85.1013 C6H13+ 1 85.1012 0.94
  95.0478 C6H7O+ 1 95.0491 -14.31
  137.0967 C9H13O+ 2 137.0961 4.61
  149.0215 C8H5O3+ 1 149.0233 -12.5
  152.0633 C12H8+ 2 152.0621 8.09
  153.0689 C12H9+ 2 153.0699 -6.69
  154.0721 C5H15O3P+ 1 154.0753 -21.13
  157.0047 C6H6O3P+ 2 157.0049 -1.59
  168.0567 C12H8O+ 2 168.057 -1.6
  175.0157 C6H8O4P+ 2 175.0155 1.18
  176.0192 C6H9O4P+ 1 176.0233 -23.41
  215.0251 C12H8O2P+ 1 215.0256 -2.61
  233.0363 C12H10O3P+ 2 233.0362 0.53
  244.1338 C16H21P+ 1 244.1375 -15.13
  251.0468 C12H12O4P+ 2 251.0468 -0.01
  252.0499 C12H13O4P+ 1 252.0546 -18.61
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0699 4036.6 80
  71.0857 1573.4 31
  77.0384 3286.1 65
  85.1013 1336.5 26
  95.0478 1182.6 23
  137.0967 213.3 4
  149.0215 505.2 10
  152.0633 664.8 13
  153.0689 2576.5 51
  154.0721 431.4 8
  157.0047 782.4 15
  168.0567 281.8 5
  175.0157 358.6 7
  176.0192 219.4 4
  215.0251 1033.3 20
  233.0363 1293 25
  244.1338 266.2 5
  251.0468 49993.4 999
  252.0499 4417.6 88
//