MassBank Record: NGA01870



 Machilin D; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA01870
RECORD_TITLE: Machilin D; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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-0529000000-773786fdda4d2f6bcad4 PK$NUM_PEAK: 67 PK$PEAK: m/z int. rel.int. 161.3 1.93 1 161.4 3.45 3 161.5 6.09 6 161.6 8.49 8 161.7 9.83 9 161.8 11.01 10 161.9 12.47 12 162.0 12.49 12 162.1 9.64 9 162.2 5.51 5 163.0 2.45 2 163.1 4.54 4 163.2 6.98 6 163.3 7.49 7 163.4 5.57 5 185.4 2.16 2 185.5 3.87 3 185.6 5.95 5 185.7 6.71 6 185.8 6.59 6 185.9 9.56 9 186.0 17.74 17 186.1 25.7 25 186.2 25.19 25 186.3 15.8 15 186.4 5.55 5 187.3 2.04 2 187.4 3.65 3 187.5 5.68 5 187.6 6.52 6 187.7 5.55 5 190.6 2.09 2 190.7 4.75 4 190.8 8.62 8 190.9 11.62 11 191.0 14.11 14 191.1 19.18 19 191.2 26.23 26 191.3 28.53 28 191.4 21.57 21 191.5 10.11 10 191.6 2.3 2 202.6 1.7 1 202.7 2.93 2 202.8 7.2 7 202.9 16.12 16 203.0 29.57 29 203.1 42.52 42 203.2 46.36 46 203.3 36.83 36 203.4 19.71 19 203.5 5.56 5 366.3 1.75 1 366.4 3.65 3 366.5 6.89 6 366.6 10.72 10 366.7 16.26 16 366.8 28.42 28 366.9 49.76 49 367.0 73.6 73 367.1 90.6 90 367.2 99.19 99 367.3 99.84 99 367.4 85.66 85 367.5 53.39 53 367.6 17.38 17 367.7 0.72 0 //