ACCESSION: MSBNK-Antwerp_Univ-AN118604
RECORD_TITLE: Resorcinol bis(diphenyl phosphate); LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+
DATE: 2021.09.04
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 1186
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Resorcinol bis(diphenyl phosphate)
CH$NAME: (3-diphenoxyphosphoryloxyphenyl) diphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₀H₂₄O₈P₂
CH$EXACT_MASS: 574.0946
CH$SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC(=CC=C3)OP(=O)(OC4=CC=CC=C4)OC5=CC=CC=C5
CH$IUPAC: InChI=1S/C30H24O8P2/c31-39(33-25-14-5-1-6-15-25,34-26-16-7-2-8-17-26)37-29-22-13-23-30(24-29)38-40(32,35-27-18-9-3-10-19-27)36-28-20-11-4-12-21-28/h1-24H
CH$LINK: CAS 59348-65-1
CH$LINK: PUBCHEM CID:93311
CH$LINK: INCHIKEY OWICEWMBIBPFAH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 84241
CH$LINK: COMPTOX DTXSID8069197

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1309
AC$CHROMATOGRAPHY: COLUMN_NAME InfinityLab Poroshell 120 EC-C18 2.7µm, 3x100mm, Agilent Technologies
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 50/50 at 3 min, 20/80 at 5 min, 2/98 at 16 min, 2/98 at 17 min, 95/5 at 17.1 min, 95/5 at 21 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.256 min

MS$FOCUSED_ION: BASE_PEAK 634.176
MS$FOCUSED_ION: PRECURSOR_M/Z 575.1019
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 40987.4
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$SPLASH: splash10-004i-0000090000-73b8aa56b7c91630a54f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  141.0708 C11H9+ 2 141.0699 6.21
  184.0508 C12H8O2+ 2 184.0519 -5.7
  215.0263 C12H8O2P+ 3 215.0256 2.96
  243.0811 C18H11O+ 4 243.0804 2.72
  387.0215 C25H8O3P+ 6 387.0206 2.52
  405.0296 C18H15O7P2+ 4 405.0288 1.98
  419.1051 C24H20O5P+ 5 419.1043 1.91
  481.0606 C24H19O7P2+ 1 481.0601 1.14
  499.0727 C24H21O8P2+ 1 499.0706 4.24
  575.1021 C30H25O8P2+ 1 575.1019 0.24
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  141.0708 234.4 8
  184.0508 273.6 10
  215.0263 393.2 15
  243.0811 201 7
  387.0215 311.3 11
  405.0296 466.1 17
  419.1051 623.6 23
  481.0606 531.4 20
  499.0727 493 18
  575.1021 26109.7 999
//