ACCESSION: MSBNK-RIKEN_NPDepo-NGA00335
RECORD_TITLE: Phellamurin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0a4i-0019000000-3d6c345af8c5fe3189a8
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  220.6 2.38 2
  220.7 4.36 4
  220.8 7.29 7
  220.9 10.96 10
  221.0 14.61 14
  221.1 16.82 16
  221.2 16.3 16
  221.3 12.91 12
  221.4 7.89 7
  221.5 3.19 3
  254.6 1.77 1
  254.7 3.9 3
  254.8 6.91 6
  254.9 10.08 10
  255.0 12.57 12
  255.1 13.52 13
  255.2 12.12 12
  255.3 8.47 8
  255.4 4.08 4
  300.6 1.66 1
  300.7 3.75 3
  300.8 6.36 6
  300.9 8.69 8
  301.0 10.18 10
  301.1 10.58 10
  301.2 9.63 9
  301.3 7.13 7
  301.4 3.71 3
  310.5 2.51 2
  310.6 3.54 3
  310.7 5.51 5
  310.8 9.02 9
  310.9 13.75 13
  311.0 18.43 18
  311.1 21.66 21
  311.2 22.34 22
  311.3 19.52 19
  311.4 13.3 13
  311.5 5.93 5
  311.6 0.65 0
  338.6 1.46 1
  338.7 3.05 3
  338.8 5.69 5
  338.9 8.48 8
  339.0 10.58 10
  339.1 12.07 12
  339.2 13.11 13
  339.3 12.74 12
  339.4 9.82 9
  339.5 5.15 5
  339.6 1.17 1
  356.3 1.43 1
  356.4 2.84 2
  356.5 4.95 4
  356.6 8.51 8
  356.7 16.51 16
  356.8 32.2 32
  356.9 54.63 54
  357.0 77.61 77
  357.1 94.18 94
  357.2 100.0 99
  357.3 92.5 92
  357.4 71.13 71
  357.5 41.32 41
  357.6 14.36 14
  357.7 0.48 0
//