ACCESSION: MSBNK-Antwerp_Univ-AN118708
RECORD_TITLE: Bisphenol A bis(diphenyl phosphate); LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 91-1461
AC$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 46922.02
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$SPLASH: splash10-014i-0119000000-47c189bd4a3f3ed3d1d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0547 C7H7+ 1 91.0542 4.76
  115.0528 C2H12O3P+ 2 115.0519 8.16
  117.0697 C9H9+ 2 117.0699 -1.71
  153.069 C12H9+ 2 153.0699 -5.91
  155.0859 C12H11+ 2 155.0855 2.72
  165.0702 C13H9+ 2 165.0699 2.08
  176.0598 C7H13O3P+ 3 176.0597 0.57
  178.0761 C7H15O3P+ 3 178.0753 4.13
  179.0243 C2H13O5P2+ 2 179.0233 5.84
  181.0647 C13H9O+ 2 181.0648 -0.62
  183.0788 C6H16O4P+ 2 183.0781 3.91
  193.1022 C15H13+ 3 193.1012 5.34
  208.0889 C15H12O+ 2 208.0883 3.01
  211.1116 C15H15O+ 3 211.1117 -0.67
  215.0234 C5H13O5P2+ 3 215.0233 0.38
  233.0376 C19H5+ 4 233.0386 -4.14
  240.093 C19H12+ 4 240.0934 -1.27
  251.0458 C12H12O4P+ 3 251.0468 -3.79
  255.0553 C8H17O5P2+ 3 255.0546 2.82
  273.0663 C8H19O6P2+ 4 273.0651 4.1
  327.0763 C11H21O7P2+ 4 327.0757 1.76
  339.0775 C19H16O4P+ 4 339.0781 -1.56
  351.0786 C20H16O4P+ 5 351.0781 1.46
  367.1092 C21H20O4P+ 5 367.1094 -0.44
  368.1124 C14H26O7P2+ 5 368.1148 -6.72
  600.0937 C35H21O8P+ 4 600.0969 -5.18
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  91.0547 503.5 21
  115.0528 958.8 40
  117.0697 341.5 14
  153.069 509.6 21
  155.0859 370.5 15
  165.0702 220 9
  176.0598 276.2 11
  178.0761 1686 72
  179.0243 754.5 32
  181.0647 265.2 11
  183.0788 452 19
  193.1022 245.5 10
  208.0889 255.4 10
  211.1116 1317.7 56
  215.0234 499.6 21
  233.0376 351.7 15
  240.093 210.2 8
  251.0458 514.1 21
  255.0553 526.3 22
  273.0663 569.4 24
  327.0763 1383.7 59
  339.0775 780.1 33
  351.0786 286.6 12
  367.1092 23371.5 999
  368.1124 3581.1 153
  600.0937 262.7 11
//