MassBank Record: NGA03069



 Cyclosieversigenin Derivative: 3,6-Di-Ac; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA03069
RECORD_TITLE: Cyclosieversigenin  Derivative: 3,6-Di-Ac; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0002-0000090000-12e140c45e1c4b1179ed PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 536.5 1.53 1 536.6 3.13 3 536.7 5.12 5 536.8 6.3 6 536.9 6.6 6 537.0 7.46 7 537.1 10.51 10 537.2 15.05 15 537.3 17.87 17 537.4 16.22 16 537.5 10.83 10 537.6 5.26 5 537.7 1.85 1 596.2 1.8 1 596.3 2.87 2 596.4 4.79 4 596.5 7.26 7 596.6 9.84 9 596.7 12.72 12 596.8 17.32 17 596.9 25.67 25 597.0 38.58 38 597.1 54.76 54 597.2 72.25 72 597.3 88.98 88 597.4 99.99 99 597.5 96.61 96 597.6 74.17 74 597.7 40.62 40 597.8 12.08 12 597.9 1.98 1 //