ACCESSION: MSBNK-RIKEN_NPDepo-NGA01872
RECORD_TITLE: Machilin D; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-014i-0019000000-19c546447ddec111b2fd
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  190.7 2.68 2
  190.8 3.94 3
  190.9 5.4 5
  191.0 7.11 7
  191.1 8.21 8
  191.2 7.39 7
  191.3 4.67 4
  202.7 2.99 2
  202.8 4.26 4
  202.9 7.31 7
  203.0 11.71 11
  203.1 14.57 14
  203.2 13.51 13
  203.3 9.76 9
  203.4 6.35 6
  203.5 4.39 4
  366.4 0.91 0
  366.5 2.98 2
  366.6 8.55 8
  366.7 21.7 21
  366.8 44.56 44
  366.9 72.03 71
  367.0 93.11 93
  367.1 100.0 99
  367.2 94.24 94
  367.3 81.24 81
  367.4 62.41 62
  367.5 37.92 37
  367.6 13.82 13
  367.7 0.16 0
//