ACCESSION: MSBNK-BAFG-CSL23111014421
RECORD_TITLE: Bisphenol-A bis(diphenyl phosphate); LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-016r-1910000000-1b6902750548c526cbb1
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  51.0227 1 48
  65.0379 1.4 68
  77.038 8.9 433
  79.0543 0.4 19
  89.0379 0.6 29
  91.0535 8.5 414
  95.0489 0.5 24
  103.0535 0.7 34
  105.0684 1.3 63
  107.0477 1 48
  115.0532 20.5 999
  116.0602 1.5 73
  117.068 1 48
  127.0533 0.6 29
  128.0603 0.8 38
  133.0199 1 48
  133.0627 0.9 43
  138.9929 0.8 38
  139.0527 1.2 58
  140.0015 0.5 24
  141.0686 0.6 29
  151.0536 2.6 126
  152.0613 18.6 906
  153.0688 3.1 151
  155.0854 1.8 87
  164.0603 0.7 34
  165.0685 3.4 165
  168.056 17 828
  175.014 0.6 29
  176.0616 2.4 116
  177.0683 2.7 131
  178.0767 15.7 765
  179.024 0.8 38
  180.0315 0.6 29
  181.0637 0.9 43
  187.0286 1.3 63
  189.0689 0.8 38
  190.0763 0.5 24
  191.0841 1.4 68
  192.0912 0.5 24
  193.0612 0.6 29
  208.0874 0.4 19
  215.0248 8.2 399
  226.0775 0.9 43
  227.0832 0.8 38
  228.0932 2.2 107
  233.0354 0.6 29
  239.0846 1.8 87
  252.0915 1.5 73
  253.1003 0.7 34
  255.0566 0.5 24
//