ACCESSION: MSBNK-IPB_Halle-PB000125
RECORD_TITLE: Naringenin; 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: 83
COMMENT: CONFIDENCE confident structure

CH$NAME: Naringenin
CH$NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one
CH$COMPOUND_CLASS: Natural Product; Flavanone
CH$FORMULA: C₁₅H₁₂O₅
CH$EXACT_MASS: 272.06847
CH$SMILES: C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
CH$IUPAC: InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
CH$LINK: INCHIKEY FTVWIRXFELQLPI-ZDUSSCGKSA-N
CH$LINK: KEGG C00509
CH$LINK: PUBCHEM CID:439246
CH$LINK: COMPTOX DTXSID1022392

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$SPLASH: splash10-0gbc-9800000000-79055ba218dabe14501d
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  53.037 111.391 10
  55.017 718.038 70
  65.038 1125.168 111
  67.018 1665.237 165
  68.997 2395.872 238
  69.035 1956.044 194
  77.039 605.468 59
  79.018 331.546 32
  81.034 135.272 12
  83.014 471.723 46
  85.030 98.767 8
  91.054 7753.953 774
  92.058 168.025 15
  92.999 114.286 10
  95.050 921.201 91
  97.029 914.232 90
  107.049 644.063 63
  111.011 382.203 37
  115.054 299.384 28
  119.050 5392.656 538
  120.054 146.851 13
  123.044 249.397 23
  125.022 186.626 17
  128.060 202.332 19
  147.043 597.159 58
  152.060 313.053 30
  153.018 10000.000 999
  154.024 440.901 43
  157.068 101.153 9
//