ACCESSION: MSBNK-Antwerp_Univ-AN120330
RECORD_TITLE: Bisphenol B; 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 1203
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Bisphenol B
CH$NAME: 4-[2-(4-hydroxyphenyl)butan-2-yl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₈O₂
CH$EXACT_MASS: 242.1307
CH$SMILES: CCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
CH$IUPAC: InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3
CH$LINK: CAS 77-40-7
CH$LINK: CHEBI 34581
CH$LINK: KEGG C14225
CH$LINK: PUBCHEM CID:66166
CH$LINK: INCHIKEY HTVITOHKHWFJKO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 59553
CH$LINK: COMPTOX DTXSID4022442

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-1449
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Extend-C18 3.5um, 2.1x50mm, Agilent Technologies
AC$CHROMATOGRAPHY: FLOW_GRADIENT 80/20 at 0 min, 80/20 at 0.5 min, 5/95 at 6 min, 5/95 at 7 min, 80/20 at 7.1 min, 80/20 at 10 min
AC$CHROMATOGRAPHY: FLOW_RATE 350 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.623 min

MS$FOCUSED_ION: BASE_PEAK 241.1237
MS$FOCUSED_ION: PRECURSOR_M/Z 241.1234
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10557.95
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$SPLASH: splash10-03di-0190000000-aaac247c6b6301f04097
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0328 C6H5O- 1 93.0346 -18.9
  117.0336 C8H5O- 1 117.0346 -8.82
  168.058 C12H8O- 1 168.0581 -0.66
  196.0524 C13H8O2- 1 196.053 -3.15
  211.0759 C14H11O2- 1 211.0765 -2.8
  212.0801 C14H12O2- 1 212.0843 -19.78
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  93.0328 421 84
  117.0336 212 42
  168.058 287.2 57
  196.0524 467.8 93
  211.0759 5000.3 999
  212.0801 580.2 115
//