ACCESSION: MSBNK-Antwerp_Univ-AN120025
RECORD_TITLE: BisphenolA; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
DATE: 2021.09.05
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 1200
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: BisphenolA
CH$NAME: Bisphenol A
CH$NAME: 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₆O₂
CH$EXACT_MASS: 228.115
CH$SMILES: CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
CH$IUPAC: InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
CH$LINK: CAS 80-05-7
CH$LINK: CHEBI 33216
CH$LINK: KEGG C13624
CH$LINK: PUBCHEM CID:6623
CH$LINK: INCHIKEY IISBACLAFKSPIT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6371
CH$LINK: COMPTOX DTXSID7020182

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-1473
AC$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 2.875 min

MS$FOCUSED_ION: BASE_PEAK 982.9911
MS$FOCUSED_ION: PRECURSOR_M/Z 227.1078
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21598.19
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$SPLASH: splash10-004i-0090000000-dbf32f2aa68f07b02a48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0659 C9H9O- 1 133.0659 -0.27
  211.0768 C14H11O2- 1 211.0765 1.81
  212.0844 C14H12O2- 1 212.0843 0.67
  227.1082 C15H15O2- 1 227.1078 1.86
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  133.0659 678.4 55
  211.0768 289.6 23
  212.0844 2695.4 219
  227.1082 12267.5 999
//