MassBank Record: NGA02980



 Obtusinin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02980
RECORD_TITLE: Obtusinin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: Obtusinin CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C15H18O6 CH$EXACT_MASS: 294.30711 CH$SMILES: COc1cc2ccc(=O)oc2cc1OCC(O)C(C)(C)O CH$IUPAC: InChI=1S/C15H18O6/c1-15(2,18)13(16)8-20-12-7-10-9(6-11(12)19-3)4-5-14(17)21-10/h4-7,13,16,18H,8H2,1-3H3 CH$LINK: CAS 131916-89-7 CH$LINK: INCHIKEY WXTWDABXJFQNRI-UHFFFAOYSA-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$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-0900000000-7dfed21ea0393831358e PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 132.4 1.48 1 132.5 3.06 3 132.6 5.74 5 132.7 9.52 9 132.8 13.79 13 132.9 17.38 17 133.0 19.3 19 133.1 19.34 19 133.2 17.7 17 133.3 14.27 14 133.4 9.25 9 133.5 4.03 4 177.5 1.98 1 177.6 3.09 3 177.7 4.86 4 177.8 7.29 7 177.9 9.72 9 178.0 11.37 11 178.1 11.92 11 178.2 11.44 11 178.3 9.76 9 178.4 6.79 6 178.5 3.27 3 192.2 0.47 0 192.3 1.74 1 192.4 5.64 5 192.5 13.13 13 192.6 24.93 24 192.7 41.1 41 192.8 60.41 60 192.9 79.61 79 193.0 94.04 93 193.1 100.0 99 193.2 95.85 95 193.3 80.96 80 193.4 56.54 56 193.5 28.69 28 193.6 7.0 6 193.7 0.0 0 //