ACCESSION: MSBNK-Antwerp_Univ-AN120531
RECORD_TITLE: Bisphenol P; LC-ESI-QTOF; MS2; CE: 35eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-1497
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.189 min

MS$FOCUSED_ION: BASE_PEAK 345.1865
MS$FOCUSED_ION: PRECURSOR_M/Z 345.186
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5068.51
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$SPLASH: splash10-0159-0209000000-eb320e1123bd513aa897
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  101.0013 C7HO- 1 101.0033 -19.86
  133.0651 C9H9O- 1 133.0659 -6.14
  315.1389 C22H19O2- 1 315.1391 -0.58
  329.153 C23H21O2- 1 329.1547 -5.31
  330.1633 C23H22O2- 1 330.1625 2.45
  345.1855 C24H25O2- 1 345.186 -1.45
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  101.0013 224.6 159
  133.0651 537.3 381
  315.1389 1406 999
  329.153 206.9 147
  330.1633 756.9 537
  345.1855 209.9 149
//