ACCESSION: MSBNK-RIKEN_NPDepo-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 T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: SubCategory_DNP: : Triterpenoids

CH$NAME: Cyclosieversigenin Derivative: 3,6-Di-Ac
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₃₄H₅₄O₇
CH$EXACT_MASS: 574.8053
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
//