MassBank Record: LU086051

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2,2`-Bisphenol F; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU086051
RECORD_TITLE: 2,2`-Bisphenol F; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 860
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4033
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4030

CH$NAME: 2,2'-Bisphenol F
CH$NAME: 2,2'-Methylenediphenol
CH$NAME: 2-[(2-hydroxyphenyl)methyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H12O2
CH$EXACT_MASS: 200.0837
CH$SMILES: OC1=C(CC2=C(O)C=CC=C2)C=CC=C1
CH$IUPAC: InChI=1S/C13H12O2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1-8,14-15H,9H2
CH$LINK: CAS 1333-16-0
CH$LINK: CHEBI 34207
CH$LINK: KEGG C14747
CH$LINK: PUBCHEM CID:75575
CH$LINK: INCHIKEY MQCPOLNSJCWPGT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 68100

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.739 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 127.0068
MS$FOCUSED_ION: PRECURSOR_M/Z 199.0765
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 38932256.26953
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 2.99.2

PK$SPLASH: splash10-0007-9600000000-cbbe48b828bff9ae413e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0346 C6H5O- 1 93.0346 -0.09
  199.0764 C13H11O2- 1 199.0765 -0.07
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  93.0346 11532335 999
  199.0764 7759712 672
//