MassBank Record: NGA03071



 Cyclosieversigenin Derivative: 3,6-Di-Ac; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA03071
RECORD_TITLE: Cyclosieversigenin  Derivative: 3,6-Di-Ac; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: SubCategory_DNP: : Triterpenoids

CH$NAME: Cyclosieversigenin Derivative: 3,6-Di-Ac CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C34H54O7 CH$EXACT_MASS: 574.80528 CH$SMILES: CC(=O)OC1CC[C@]23C[C@]24CC[C@]2(C)C([C@]5(C)CC[C@H](C(C)(C)O)O5)C(O)C[C@@]2(C)C4C[C@H](OC(C)=O)C3C1(C)C CH$IUPAC: InChI=1S/C34H54O7/c1-19(35)39-22-16-23-31(8)17-21(37)26(32(9)12-10-25(41-32)29(5,6)38)30(31,7)14-15-33(23)18-34(33)13-11-24(40-20(2)36)28(3,4)27(22)34/h21-27,37-38H,10-18H2,1-9H3/t21?,22-,23?,24?,25+,26?,27?,30+,31-,32-,33-,34+/m0/s1 CH$LINK: INCHIKEY BDQONUUZFOYJFL-PUYXCIJSSA-N
AC$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$SPLASH: splash10-0002-0000090000-abf362aae0818fa83615 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 596.3 1.37 1 596.4 3.64 3 596.5 8.78 8 596.6 16.66 16 596.7 25.37 25 596.8 34.32 34 596.9 46.18 46 597.0 62.79 62 597.1 80.48 80 597.2 93.55 93 597.3 100.0 99 597.4 99.3 99 597.5 87.86 87 597.6 63.47 63 597.7 32.91 32 597.8 9.13 9 597.9 0.0 0 //