ACCESSION: MSBNK-RIKEN_NPDepo-NGA00334
RECORD_TITLE: Phellamurin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Pyrans

CH$NAME: Phellamurin
CH$COMPOUND_CLASS: Flavonoids
CH$FORMULA: C₂₆H₃₀O₁₁
CH$EXACT_MASS: 518.5224
CH$SMILES: CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1OC(c1ccc(O)cc1)C(O)C2=O
CH$IUPAC: InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22?,23-,24?,26-/m1/s1
CH$LINK: CAS 52589-11-4
CH$LINK: CHEMSPIDER 168247
CH$LINK: INCHIKEY GRDZTDZJQRPNCN-GHYODRBMSA-N
CH$LINK: PUBCHEM CID:5317094

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0009000000-42f12cef712d9fc9fbee
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  310.8 2.12 2
  310.9 3.49 3
  311.0 5.11 5
  311.1 6.44 6
  311.2 6.88 6
  311.3 5.97 5
  311.4 3.89 3
  311.5 1.6 1
  356.2 0.88 0
  356.3 2.59 2
  356.4 5.77 5
  356.5 10.06 10
  356.6 15.56 15
  356.7 24.56 24
  356.8 40.12 40
  356.9 61.56 61
  357.0 82.82 82
  357.1 96.85 96
  357.2 100.0 99
  357.3 90.96 90
  357.4 69.66 69
  357.5 40.61 40
  357.6 14.08 14
  357.7 0.25 0
//