MassBank Record: MSBNK-RIKEN_NPDepo-CB000416
ACCESSION: MSBNK-RIKEN_NPDepo-CB000416
RECORD_TITLE: Steviobioside; LC-ESI-QQQ; MS; [M+H]+
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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00fr-0229106000-4cbf20c52c5f6c4b8dbc
PK$NUM_PEAK: 286
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