ACCESSION: MSBNK-BAFG-CSL23111014413
RECORD_TITLE: Bisphenol-A bis(diphenyl phosphate); LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Bisphenol-A bis(diphenyl phosphate)
CH$COMPOUND_CLASS: Industrial_process
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: INCHIKEY BQPNUOYXSVUVMY-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.714 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 693.1802
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-016r-1920000000-c8b31f77e497ceedb8f2
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  51.0221 0.7 27
  65.0374 1 38
  77.0381 10.7 415
  79.054 0.5 19
  89.0375 0.8 31
  91.0536 8.6 334
  95.0476 0.7 27
  103.053 0.6 23
  105.0689 1.4 54
  107.0478 1.1 42
  115.0537 24.2 940
  116.061 2.6 101
  117.0686 1.1 42
  128.0605 0.8 31
  133.0636 1.2 46
  138.993 0.9 34
  139.0527 0.4 15
  140.0023 0.5 19
  141.0676 0.7 27
  151.0534 1.8 69
  152.0612 16.8 653
  153.0696 4.2 163
  154.0766 0.5 19
  155.0842 1.9 73
  164.0611 0.5 19
  165.0686 5.1 198
  168.0565 15.4 598
  170.0706 0.5 19
  175.0148 1 38
  176.0622 1.7 66
  177.0684 2.5 97
  178.0772 25.7 999
  179.026 1.8 69
  180.0326 1.5 58
  181.0632 0.7 27
  183.0785 1.3 50
  183.1158 0.6 23
  187.0298 1.7 66
  189.0676 0.5 19
  190.0766 0.7 27
  191.0845 1.7 66
  193.0638 0.4 15
  202.0747 0.6 23
  207.0796 0.9 34
  208.0869 0.9 34
  215.0256 15.5 602
  226.0754 0.5 19
  227.0866 0.5 19
  228.0927 2.5 97
  229.1012 0.5 19
  233.0363 1.1 42
  239.0855 2 77
  241.1006 0.4 15
  245.0353 1 38
  251.0451 2.8 108
  252.0922 2 77
  253.1018 1.5 58
  254.11 0.6 23
  255.0557 1.5 58
  273.0724 0.5 19
  291.0787 0.9 34
  327.0803 0.6 23
//