ACCESSION: MSBNK-RIKEN_NPDepo-NGA00333
RECORD_TITLE: Phellamurin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0a4i-0009000000-5173cd164d7210aca109
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  356.3 1.82 1
  356.4 4.02 4
  356.5 7.05 7
  356.6 11.48 11
  356.7 20.06 20
  356.8 36.32 36
  356.9 59.83 59
  357.0 83.54 83
  357.1 98.36 98
  357.2 100.0 99
  357.3 89.33 89
  357.4 68.49 68
  357.5 41.27 41
  357.6 15.67 15
  357.7 0.59 0
  518.7 2.21 2
  518.8 3.65 3
  518.9 5.36 5
  519.0 6.57 6
  519.1 6.86 6
  519.2 6.71 6
  519.3 6.58 6
  519.4 5.91 5
  519.5 4.07 4
//