ACCESSION: MSBNK-Antwerp_Univ-AN118410
RECORD_TITLE: Isodecyl diphenyl phosphate; LC-ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1361
AC$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 46227.1
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$SPLASH: splash10-0fb9-9200000000-3b044f70239a27ac8f70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0157 C4H2+ 1 50.0151 11.23
  51.0238 C4H3+ 1 51.0229 17
  57.0705 C4H9+ 1 57.0699 10.51
  77.0387 C6H5+ 1 77.0386 1.7
  95.0486 C6H7O+ 1 95.0491 -5.71
  138.9946 C6H4O2P+ 1 138.9943 2.06
  151.0522 C5H12O3P+ 2 151.0519 2.21
  152.0623 C12H8+ 2 152.0621 1.35
  157.0043 C6H6O3P+ 2 157.0049 -4.1
  159.0347 C10H8P+ 1 159.0358 -7.19
  168.0551 C5H13O4P+ 2 168.0546 3.19
  175.0136 C6H8O4P+ 2 175.0155 -10.52
  187.0328 C11H8OP+ 1 187.0307 11.33
  215.0254 C12H8O2P+ 1 215.0256 -1.06
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  50.0157 205.5 8
  51.0238 5493.9 234
  57.0705 657.1 28
  77.0387 23431.2 999
  95.0486 1359.4 57
  138.9946 230.1 9
  151.0522 801.8 34
  152.0623 6517.3 277
  157.0043 265.6 11
  159.0347 348.3 14
  168.0551 985.3 42
  175.0136 780.2 33
  187.0328 202.3 8
  215.0254 389.1 16
//