ACCESSION: MSBNK-IPB_Halle-PB000681
RECORD_TITLE: Phloretin; LC-ESI-QTOF; MS2; CE:15 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a6r-0940000000-4efa4b943568aeb36bfe
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  107.049 10000.000 999
  108.053 162.758 15
  127.038 376.225 36
  149.059 2124.599 211
  169.052 4375.630 436
  275.092 8442.511 843
  275.250 462.208 45
  276.095 342.556 33
//