ACCESSION: MSBNK-RIKEN_NPDepo-CB000492
RECORD_TITLE: Tubeimoside I; 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: Triterpenoids
CH$NAME: Tubeimoside I
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C63H98O29
CH$EXACT_MASS: 1319.4661
CH$SMILES: CC1O[C@H]2OC3[C@@H](OC[C@H](O)[C@H]3O)OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7OC(CO)[C@@H](O)[C@@H](O)C7O[C@@H]7OC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O[C@@H]1[C@H](O[C@@H]1OC[C@@H](O)[C@@H](O)C1O)C2O)[C@@H](O)C7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]3(C)CC4
CH$IUPAC: InChI=1S/C63H98O29/c1-26-46-47(88-51-43(76)38(71)30(67)22-81-51)45(78)53(84-26)90-48-39(72)31(68)23-82-54(48)92-56(79)63-15-13-57(2,3)17-28(63)27-9-10-35-59(5)18-29(66)50(60(6,25-65)34(59)11-12-62(35,8)61(27,7)14-16-63)91-55-49(42(75)40(73)32(21-64)86-55)89-52-44(77)41(74)33(24-83-52)85-36(69)19-58(4,80)20-37(70)87-46/h9,26,28-35,38-55,64-68,71-78,80H,10-25H2,1-8H3/t26?,28-,29-,30+,31-,32?,33-,34?,35?,38+,39+,40+,41+,42+,43?,44?,45?,46-,47+,48?,49?,50-,51-,52-,53-,54-,55-,58+,59-,60-,61+,62+,63-/m0/s1
CH$LINK: CAS
102040-03-9
CH$LINK: CHEMSPIDER
4575398 21468833 2298623
CH$LINK: INCHIKEY
MCPFEAJYKIXPQF-BCASZIOASA-N
CH$LINK: PUBCHEM
CID:44661209
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: splash10-014i-0509000000-491bab8be08b0c8e1f77
PK$NUM_PEAK: 324
PK$PEAK: m/z int. rel.int.
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