MassBank Record: NGA01872



 Machilin D; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01872
RECORD_TITLE: Machilin D; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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-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 //