ACCESSION: MSBNK-Antwerp_Univ-AN120633
RECORD_TITLE: Bisphenol Z; LC-ESI-QTOF; MS2; CE: 45eV; 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 1206
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Bisphenol Z
CH$NAME: 1,1-Bis(4-hydroxyphenyl)cyclohexane
CH$NAME: 4-[1-(4-hydroxyphenyl)cyclohexyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₀O₂
CH$EXACT_MASS: 268.1463
CH$SMILES: C1CCC(CC1)(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O
CH$IUPAC: InChI=1S/C18H20O2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11,19-20H,1-3,12-13H2
CH$LINK: CAS 843-55-0
CH$LINK: CHEBI 165198
CH$LINK: PUBCHEM CID:232446
CH$LINK: INCHIKEY SDDLEVPIDBLVHC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 202599
CH$LINK: COMPTOX DTXSID4047963

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1355
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.190 min

MS$FOCUSED_ION: BASE_PEAK 982.9912
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1391
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5742.87
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$SPLASH: splash10-00kb-0910000000-c89aa8c70146abba32ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0341 C6H5O- 1 93.0346 -4.97
  117.0342 C8H5O- 1 117.0346 -3.41
  145.0667 C10H9O- 1 145.0659 5.7
  197.0611 C13H9O2- 1 197.0608 1.59
  223.077 C15H11O2- 1 223.0765 2.55
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  93.0341 202.3 128
  117.0342 1081.6 689
  145.0667 1566.6 999
  197.0611 439.2 280
  223.077 651.7 415
//