ACCESSION: MSBNK-RIKEN_NPDepo-NGA01112
RECORD_TITLE: Diphyllin; 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$NAME: Diphyllin
CH$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$SPLASH: splash10-001i-0009000000-f6abb510381c62616511
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  380.2 1.08 1
  380.3 2.59 2
  380.4 4.96 4
  380.5 8.48 8
  380.6 14.66 14
  380.7 26.28 26
  380.8 44.75 44
  380.9 67.06 66
  381.0 86.71 86
  381.1 98.31 98
  381.2 100.0 99
  381.3 90.89 90
  381.4 69.98 69
  381.5 40.91 40
  381.6 14.0 13
  381.7 0.23 0
//