ACCESSION: MSBNK-RIKEN_NPDepo-NGA01871
RECORD_TITLE: Machilin D; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant

CH$NAME: Machilin D
CH$COMPOUND_CLASS: Lignans
CH$FORMULA: C₂₀H₂₄O₅
CH$EXACT_MASS: 344.4113
CH$SMILES: C/C=C/c1ccc(OC(C)[C@@H](O)c2ccc(O)c(OC)c2)c(OC)c1
CH$IUPAC: InChI=1S/C20H24O5/c1-5-6-14-7-10-17(19(11-14)24-4)25-13(2)20(22)15-8-9-16(21)18(12-15)23-3/h5-13,20-22H,1-4H3/b6-5+/t13?,20-/m1/s1
CH$LINK: CAS 110269-53-9
CH$LINK: INCHIKEY WCFYXOLUODJLKB-PFAYCKMXSA-N
CH$LINK: PUBCHEM CID:16397289

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+Na]+

PK$SPLASH: splash10-014i-0009000000-0947948fd5ada1e74b93
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  162.8 1.3 1
  162.9 2.9 2
  163.0 4.36 4
  163.1 4.43 4
  163.2 3.05 3
  190.7 3.39 3
  190.8 5.46 5
  190.9 6.91 6
  191.0 7.2 7
  191.1 7.16 7
  191.2 7.25 7
  191.3 6.52 6
  191.4 4.3 4
  366.2 0.2 0
  366.3 1.18 1
  366.4 4.87 4
  366.5 9.77 9
  366.6 14.48 14
  366.7 20.99 20
  366.8 33.99 33
  366.9 54.86 54
  367.0 78.11 78
  367.1 95.2 95
  367.2 100.0 99
  367.3 89.6 89
  367.4 64.91 64
  367.5 33.65 33
  367.6 8.32 8
  367.7 0.0 0
//