ACCESSION: MSBNK-IPB_Halle-PB000702
RECORD_TITLE: Phloretin; LC-ESI-QTOF; MS2; CE:55 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-2900000000-b071b34e8decf08d20cb
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  55.020 144.140 13
  67.018 107.537 9
  77.039 1559.628 154
  79.055 675.271 66
  95.051 268.456 25
  107.049 10000.000 999
  108.052 286.009 27
  123.043 146.257 13
//