ACCESSION: MSBNK-Antwerp_Univ-AN120530
RECORD_TITLE: Bisphenol P; LC-ESI-QTOF; MS2; CE: 30eV; R=7000; [M-H]-
DATE: 2021.08.11
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 1205
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Bisphenol P
CH$NAME: alpha,alpha`-Bis(4-hydroxyphenyl)-1,4-diisopropylbenzene
CH$NAME: 4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₂₆O₂
CH$EXACT_MASS: 346.1933
CH$SMILES: CC(C)(C1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)O)C3=CC=C(C=C3)O
CH$IUPAC: InChI=1S/C24H26O2/c1-23(2,19-9-13-21(25)14-10-19)17-5-7-18(8-6-17)24(3,4)20-11-15-22(26)16-12-20/h5-16,25-26H,1-4H3
CH$LINK: CAS 2167-51-3
CH$LINK: CHEBI 165197
CH$LINK: PUBCHEM CID:630355
CH$LINK: INCHIKEY GIXXQTYGFOHYPT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 547401
CH$LINK: COMPTOX DTXSID0058693

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-1477
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.188 min

MS$FOCUSED_ION: BASE_PEAK 345.1871
MS$FOCUSED_ION: PRECURSOR_M/Z 345.186
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8475.53
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$SPLASH: splash10-00lr-0209000000-11e5e2b1ae4f9ba8b594
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0654 C9H9O- 1 133.0659 -3.64
  315.1386 C22H19O2- 1 315.1391 -1.43
  316.1452 C22H20O2- 1 316.1469 -5.27
  329.154 C23H21O2- 1 329.1547 -2.08
  330.1642 C23H22O2- 1 330.1625 5.18
  331.1687 C23H23O2- 1 331.1704 -5.08
  345.1848 C24H25O2- 1 345.186 -3.57
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  133.0654 1314.2 890
  315.1386 1474.7 999
  316.1452 616.1 417
  329.154 416.5 282
  330.1642 795 538
  331.1687 291.2 197
  345.1848 989.9 670
//