ACCESSION: MSBNK-RIKEN_NPDepo-CB000465
RECORD_TITLE: 18alpha-Glycyrrhetic 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$NAME: 18alpha-Glycyrrhetic acid
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₃₀H₄₆O₄
CH$EXACT_MASS: 470.6987
CH$SMILES: CC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
CH$IUPAC: InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21?,22+,23?,26-,27+,28+,29-,30-/m1/s1
CH$LINK: CAS 1449-05-4
CH$LINK: CHEMSPIDER 3117
CH$LINK: INCHIKEY MPDGHEJMBKOTSU-IYTIXWHISA-N
CH$LINK: PUBCHEM CID:5702158

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$SPLASH: splash10-00di-0000900006-54c4384bc2edc5b6cab2
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
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//