MassBank Record: NGA02978



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

ACCESSION: NGA02978
RECORD_TITLE: Obtusinin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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: splash10-0006-0960000000-7ce96dde38d261d35db1 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 192.2 0.16 0 192.3 1.15 1 192.4 5.03 5 192.5 12.71 12 192.6 24.43 24 192.7 40.29 40 192.8 59.91 59 192.9 80.05 79 193.0 94.78 94 193.1 100.0 99 193.2 95.77 95 193.3 82.92 82 193.4 61.39 61 193.5 34.58 34 193.6 11.22 11 193.7 0.09 0 294.3 0.59 0 294.4 2.33 2 294.5 5.75 5 294.6 11.19 11 294.7 19.63 19 294.8 31.89 31 294.9 46.6 46 295.0 59.91 59 295.1 68.07 68 295.2 69.63 69 295.3 64.06 63 295.4 50.61 50 295.5 31.05 31 295.6 11.86 11 295.7 0.52 0 //