MassBank Record: NGA02977



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

ACCESSION: NGA02977
RECORD_TITLE: Obtusinin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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: splash10-0002-0290000000-00231fa5348a1b851c86 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 192.4 1.52 1 192.5 3.59 3 192.6 6.69 6 192.7 10.9 10 192.8 16.34 16 192.9 22.38 22 193.0 27.22 27 193.1 29.13 29 193.2 27.82 27 193.3 23.76 23 193.4 17.32 17 193.5 9.55 9 193.6 2.88 2 294.3 0.75 0 294.4 2.74 2 294.5 6.75 6 294.6 13.83 13 294.7 25.85 25 294.8 44.18 44 294.9 66.66 66 295.0 87.11 87 295.1 99.2 99 295.2 100.0 99 295.3 88.87 88 295.4 66.29 66 295.5 37.15 37 295.6 11.65 11 295.7 0.15 0 //