ACCESSION: MSBNK-RIKEN_NPDepo-NGA01110
RECORD_TITLE: Diphyllin; 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$NAME: Diphyllin
CH$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$SPLASH: splash10-001i-0009000000-d2ff95e1797f7b85eb59
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  332.5 1.3 1
  332.6 2.41 2
  332.7 4.5 4
  332.8 7.52 7
  332.9 10.91 10
  333.0 13.77 13
  333.1 15.24 15
  333.2 14.76 14
  333.3 12.21 12
  333.4 8.08 8
  333.5 3.68 3
  336.6 1.48 1
  336.7 2.79 2
  336.8 4.97 4
  336.9 7.67 7
  337.0 10.1 10
  337.1 11.54 11
  337.2 11.54 11
  337.3 10.0 9
  337.4 7.12 7
  337.5 3.71 3
  350.7 2.26 2
  350.8 3.38 3
  350.9 4.86 4
  351.0 6.38 6
  351.1 7.47 7
  351.2 7.77 7
  351.3 7.03 7
  351.4 5.16 5
  351.5 2.68 2
  362.4 1.83 1
  362.5 2.98 2
  362.6 4.58 4
  362.7 7.33 7
  362.8 11.5 11
  362.9 16.13 16
  363.0 19.68 19
  363.1 21.35 21
  363.2 21.12 21
  363.3 18.69 18
  363.4 13.65 13
  363.5 7.12 7
  363.6 1.76 1
  380.2 0.54 0
  380.3 1.79 1
  380.4 4.48 4
  380.5 8.84 8
  380.6 16.14 16
  380.7 28.64 28
  380.8 47.12 47
  380.9 68.5 68
  381.0 87.05 86
  381.1 98.23 98
  381.2 100.0 99
  381.3 90.38 90
  381.4 68.14 68
  381.5 38.08 38
  381.6 11.61 11
  381.7 0.05 0
//