ACCESSION: MSBNK-BAFG-CSL23111014423
RECORD_TITLE: Bisphenol-A bis(diphenyl phosphate); LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-016r-1910000000-b33c44344954bfd8238d
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  51.0222 1 61
  65.0381 1.3 79
  77.038 7.6 465
  79.0526 0.6 36
  89.0389 0.9 55
  91.0534 5.5 337
  103.0523 0.4 24
  105.0693 0.9 55
  107.0486 0.6 36
  115.0537 16.3 999
  116.0611 1.2 73
  117.069 0.4 24
  127.0528 0.8 49
  128.0614 1 61
  133.018 0.6 36
  138.994 0.5 30
  139.0537 1.1 67
  141.0685 0.7 42
  151.0531 3.7 226
  152.0615 13.7 839
  153.0696 1.7 104
  154.0712 0.5 30
  155.0858 0.6 36
  164.0605 0.9 55
  165.0678 3.5 214
  168.0563 12.9 790
  169.0612 0.4 24
  175.0132 0.5 30
  176.0604 2.8 171
  177.0676 2.8 171
  178.0768 10.1 619
  179.026 0.5 30
  179.0554 0.5 30
  179.0856 0.5 30
  187.0294 0.9 55
  189.0691 1.1 67
  191.0847 1.3 79
  193.0647 0.6 36
  202.0779 0.4 24
  207.0791 0.7 42
  215.0245 4 245
  226.0764 1.1 67
  227.0845 1 61
  228.0909 1.4 85
  239.0844 1.5 91
  252.0926 2.2 134
//