ACCESSION: MSBNK-Antwerp_Univ-AN118704
RECORD_TITLE: Bisphenol A 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 1187
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Bisphenol A bis(diphenyl phosphate)
CH$NAME: [4-[2-(4-diphenoxyphosphoryloxyphenyl)propan-2-yl]phenyl] diphenyl phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃₉H₃₄O₈P₂
CH$EXACT_MASS: 692.1729
CH$SMILES: CC(C)(C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3)C4=CC=C(C=C4)OP(=O)(OC5=CC=CC=C5)OC6=CC=CC=C6
CH$IUPAC: InChI=1S/C39H34O8P2/c1-39(2,31-23-27-37(28-24-31)46-48(40,42-33-15-7-3-8-16-33)43-34-17-9-4-10-18-34)32-25-29-38(30-26-32)47-49(41,44-35-19-11-5-12-20-35)45-36-21-13-6-14-22-36/h3-30H,1-2H3
CH$LINK: CAS 5945-33-5
CH$LINK: PUBCHEM CID:9874825
CH$LINK: INCHIKEY BQPNUOYXSVUVMY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8050514
CH$LINK: COMPTOX DTXSID8052720

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1488
AC$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 13.311 min

MS$FOCUSED_ION: BASE_PEAK 752.2544
MS$FOCUSED_ION: PRECURSOR_M/Z 693.1802
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 43589.14
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$SPLASH: splash10-014l-0009004000-4effcb5074769314a6c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  153.072 C12H9+ 2 153.0699 13.85
  178.0786 C14H10+ 3 178.0777 5.22
  211.1112 C15H15O+ 3 211.1117 -2.66
  327.0774 C18H16O4P+ 4 327.0781 -1.98
  328.0783 C18H18O2P2+ 5 328.0777 1.83
  339.0766 C12H21O7P2+ 4 339.0757 2.65
  367.109 C21H20O4P+ 5 367.1094 -0.9
  368.1113 C21H22O2P2+ 5 368.109 6.44
  693.1795 C39H35O8P2+ 1 693.1802 -0.93
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  153.072 274.6 14
  178.0786 282.8 14
  211.1112 512.7 26
  327.0774 754.8 38
  328.0783 286.8 14
  339.0766 205.4 10
  367.109 19448.3 999
  368.1113 2071.2 106
  693.1795 12212.9 627
//