ACCESSION: MSBNK-RIKEN_NPDepo-NGA02452
RECORD_TITLE: Steviobioside; 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: Origin: Plant
COMMENT: SubCategory_DNP: Diterpenoids, Kaurane diterpenoids, Steviolbioside diterpenoids

CH$NAME: Steviobioside
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₃₂H₅₀O₁₃
CH$EXACT_MASS: 642.7475
CH$SMILES: C=C1CC23CCC4[C@@](C)(C(=O)O)CCC[C@]4(C)C2CCC1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3
CH$IUPAC: InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18?,19?,20-,21-,22+,23+,24-,25-,26+,27+,29+,30+,31?,32?/m1/s1
CH$LINK: CAS 41093-60-1
CH$LINK: CHEMSPIDER 142307
CH$LINK: INCHIKEY OMHUCGDTACNQEX-NPWXYIPVSA-N
CH$LINK: PUBCHEM CID:44661945

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$SPLASH: splash10-014i-0000009000-18617e80123f37a3c74b
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  664.2 1.2 1
  664.3 4.04 4
  664.4 6.84 6
  664.5 7.07 7
  664.6 5.88 5
  664.7 9.32 9
  664.8 23.89 23
  664.9 50.45 50
  665.0 80.56 80
  665.1 98.22 98
  665.2 90.9 90
  665.3 62.93 62
  665.4 33.55 33
  665.5 17.6 17
  665.6 13.75 13
  665.7 9.63 9
  665.8 4.27 4
//