MassBank Record: NGA01871



 Machilin D; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

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

CH$NAME: Machilin D CH$COMPOUND_CLASS: Lignans CH$FORMULA: C20H24O5 CH$EXACT_MASS: 344.41128000000003 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
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 //