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MassBank Record: MSBNK-RIKEN_NPDepo-NGA03070

Cyclosieversigenin Derivative: 3,6-Di-Ac; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA03070
RECORD_TITLE: Cyclosieversigenin Derivative: 3,6-Di-Ac; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0002-0000090000-57f5a4d754b158ce28d4
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  596.3 0.65 0
  596.4 2.12 2
  596.5 6.07 6
  596.6 13.06 13
  596.7 22.05 22
  596.8 31.62 31
  596.9 43.32 43
  597.0 59.85 59
  597.1 79.12 79
  597.2 94.17 94
  597.3 100.0 99
  597.4 95.79 95
  597.5 80.8 80
  597.6 55.24 55
  597.7 26.03 26
  597.8 4.53 4
  597.9 0.0 0
//

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