ACCESSION: MSBNK-BAFG-CSL23111014417
RECORD_TITLE: Bisphenol-A bis(diphenyl phosphate); LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-016r-1930000000-3dfb9a1486ff01334303
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  65.0383 0.5 17
  77.0381 5.3 181
  91.0533 6.3 216
  95.0473 0.7 24
  105.0689 1.2 41
  107.0482 0.5 17
  115.0537 20.6 707
  116.0612 1.9 65
  117.0698 1.8 61
  128.061 0.8 27
  133.0638 2.6 89
  138.9942 0.4 13
  139.053 0.4 13
  139.9995 0.4 13
  141.0684 0.5 17
  151.0522 1.5 51
  152.0616 10.5 360
  153.069 5.8 199
  155.084 2 68
  165.0692 5.1 175
  166.0762 0.5 17
  168.0564 8.6 295
  171.079 0.8 27
  175.0142 0.5 17
  176.062 0.8 27
  177.0695 1.2 41
  178.0775 29.1 999
  179.0253 3.4 116
  179.0824 0.6 20
  180.0325 1.6 54
  181.0639 1.1 37
  183.0797 2.9 99
  183.1165 1.8 61
  187.0304 1.2 41
  191.085 1.8 61
  192.0924 0.6 20
  193.0988 0.6 20
  208.0883 1.2 41
  211.1115 0.5 17
  215.0256 17.8 611
  226.0746 0.7 24
  227.0869 0.9 30
  228.0925 2.1 72
  229.101 1.1 37
  233.0354 2.7 92
  237.0471 0.6 20
  239.085 2.2 75
  241.1011 0.6 20
  245.0345 0.8 27
  251.0458 4.9 168
  252.0919 1.5 51
  253.1008 2.4 82
  254.1064 0.9 30
  255.056 4.3 147
  263.0463 0.7 24
  273.0663 1.7 58
  291.0558 0.5 17
  291.0779 1.9 65
  327.077 1.7 58
  339.077 0.9 30
  367.1106 2.7 92
//