MassBank Record: MSBNK-RIKEN_NPDepo-CB000464
ACCESSION: MSBNK-RIKEN_NPDepo-CB000464
RECORD_TITLE: 9(11)-Dehydroglycyrrhetic acid; 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$NAME: 9(11)-Dehydroglycyrrhetic acid
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C30H46O3
CH$EXACT_MASS: 454.6993
CH$SMILES: CC1(C)C2CC[C@]3(C)C(=CC=C4C5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
CH$IUPAC: InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8-9,20-21,23,31H,10-18H2,1-7H3,(H,32,33)/t20?,21?,23-,26+,27-,28-,29+,30+/m0/s1
CH$LINK: CAS
14884-88-9
CH$LINK: INCHIKEY
DPWVNICGMWYCAP-NJHULDLCSA-N
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: splash10-000i-0100900000-6705cd259d8387a65efd
PK$NUM_PEAK: 419
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//
