ACCESSION: MSBNK-RIKEN_NPDepo-NGA01536
RECORD_TITLE: Acetyldiphyllin; 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

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$SPLASH: splash10-00di-0002900000-bef0c35e2b2234472b64
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  380.4 1.06 1
  380.5 2.15 2
  380.6 4.09 4
  380.7 7.3 7
  380.8 11.85 11
  380.9 17.01 16
  381.0 21.45 21
  381.1 23.79 23
  381.2 23.09 23
  381.3 19.17 19
  381.4 12.89 12
  381.5 6.23 6
  381.6 1.42 1
  422.2 0.55 0
  422.3 2.19 2
  422.4 5.24 5
  422.5 9.95 9
  422.6 17.93 17
  422.7 31.8 31
  422.8 51.95 51
  422.9 74.06 73
  423.0 91.57 91
  423.1 100.0 99
  423.2 97.52 97
  423.3 83.09 83
  423.4 58.03 57
  423.5 29.4 29
  423.6 7.34 7
  423.7 0.0 0
//