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MassBank Record: PB000701

Phloretin; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+

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

ACCESSION: PB000701
RECORD_TITLE: Phloretin; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.03.20, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 341
COMMENT: CONFIDENCE confident structure

CH$NAME: Phloretin
CH$NAME: 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
CH$COMPOUND_CLASS: Natural Product; Dihydrochalcone
CH$FORMULA: C15H14O5
CH$EXACT_MASS: 274.08412
CH$SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O
CH$IUPAC: InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
CH$LINK: INCHIKEY VGEREEWJJVICBM-UHFFFAOYSA-N
CH$LINK: KEGG C00774
CH$LINK: PUBCHEM CID:4788
CH$LINK: COMPTOX DTXSID6022393

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0900000000-0c999f95c930697ca836
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  77.038 118.736 10
  79.055 87.614 7
  107.049 10000.000 999
  108.052 263.031 25
  123.043 152.688 14
  151.037 243.540 23
  169.051 160.547 15
//

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