ACCESSION: MSBNK-RIKEN_NPDepo-NGA01111
RECORD_TITLE: Diphyllin; 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

CH$NAME: Diphyllin
CH$COMPOUND_CLASS: Lignans
CH$FORMULA: C₂₁H₁₆O₇
CH$EXACT_MASS: 380.3575
CH$SMILES: COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
CH$IUPAC: InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3
CH$LINK: CAS 22055-22-7
CH$LINK: CHEMSPIDER 90798
CH$LINK: INCHIKEY VMEJANRODATDOF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20176534
CH$LINK: PUBCHEM CID:100492

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$SPLASH: splash10-001i-0009000000-78b979e469e53c4406bb
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  380.2 0.53 0
  380.3 2.15 2
  380.4 5.0 4
  380.5 9.2 9
  380.6 16.65 16
  380.7 30.55 30
  380.8 51.42 51
  380.9 74.23 74
  381.0 91.55 91
  381.1 99.9 99
  381.2 100.0 99
  381.3 91.09 90
  381.4 70.42 70
  381.5 40.76 40
  381.6 13.29 13
  381.7 0.08 0
//