ACCESSION: MSBNK-IPB_Halle-PB000129
RECORD_TITLE: Naringenin chalcone; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 101
COMMENT: CONFIDENCE confident structure

CH$NAME: Naringenin chalcone
CH$NAME: 3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
CH$COMPOUND_CLASS: Natural Product; Chalcone
CH$FORMULA: C₁₅H₁₂O₅
CH$EXACT_MASS: 272.06847
CH$SMILES: C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O
CH$IUPAC: InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+
CH$LINK: INCHIKEY YQHMWTPYORBCMF-ZZXKWVIFSA-N
CH$LINK: KEGG C06561
CH$LINK: PUBCHEM CID:5280960

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$SPLASH: splash10-0gbc-9700000000-ed15b50aa1d66f06bf42
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  53.038 124.462 11
  55.016 793.018 78
  65.038 1293.637 128
  67.018 1798.217 178
  68.997 2639.267 262
  69.035 2154.246 214
  77.039 673.682 66
  79.018 364.942 35
  81.036 138.277 12
  83.014 494.182 48
  85.029 110.770 10
  91.054 8261.946 825
  92.057 170.438 16
  92.996 114.112 10
  95.050 963.852 95
  97.029 952.711 94
  107.049 632.087 62
  111.011 384.006 37
  115.055 319.138 30
  119.050 5375.093 536
  120.054 127.779 11
  123.044 232.409 22
  125.022 185.888 17
  128.061 167.715 15
  147.043 565.486 55
  152.061 290.171 28
  153.018 10000.000 999
  154.022 210.720 20
//