ACCESSION: MSBNK-RIKEN_NPDepo-NGA01534
RECORD_TITLE: Acetyldiphyllin; 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

CH$NAME: Acetyldiphyllin
CH$COMPOUND_CLASS: Lignans
CH$FORMULA: C₂₃H₁₈O₈
CH$EXACT_MASS: 422.3951
CH$SMILES: COc1cc2c(OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
CH$IUPAC: InChI=1S/C23H18O8/c1-11(24)31-22-14-8-18(27-3)17(26-2)7-13(14)20(21-15(22)9-28-23(21)25)12-4-5-16-19(6-12)30-10-29-16/h4-8H,9-10H2,1-3H3
CH$LINK: INCHIKEY KEGZEHANNYRNOK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:1760987

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$SPLASH: splash10-001i-0009000000-18bd7e8c4edd3a0f4d1b
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  362.5 1.62 1
  362.6 2.79 2
  362.7 4.99 4
  362.8 8.3 8
  362.9 11.97 11
  363.0 14.97 14
  363.1 16.58 16
  363.2 16.39 16
  363.3 14.0 13
  363.4 9.57 9
  363.5 4.51 4
  363.6 0.82 0
  380.2 0.3 0
  380.3 1.85 1
  380.4 5.03 5
  380.5 9.79 9
  380.6 16.87 16
  380.7 28.64 28
  380.8 46.87 46
  380.9 69.15 69
  381.0 89.0 88
  381.1 100.0 99
  381.2 98.77 98
  381.3 84.63 84
  381.4 59.82 59
  381.5 31.31 31
  381.6 8.78 8
  381.7 0.0 0
  422.6 1.32 1
  422.7 2.62 2
  422.8 4.77 4
  422.9 7.41 7
  423.0 9.68 9
  423.1 10.84 10
  423.2 10.6 10
  423.3 8.99 8
  423.4 6.24 6
  423.5 3.09 3
//