MassBank Record: NGA02588



 18alpha-Glycyrrhetic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02588
RECORD_TITLE: 18alpha-Glycyrrhetic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: 18alpha-Glycyrrhetic acid CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C30H46O4 CH$EXACT_MASS: 470.69872000000004 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: PUBCHEM CID:3117 CH$LINK: INCHIKEY MPDGHEJMBKOTSU-IYTIXWHISA-N
AC$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+H]+
PK$SPLASH: splash10-00di-0000900000-df5d1be90cc3b8c23929 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 470.4 0.93 0 470.5 2.8 2 470.6 6.05 6 470.7 11.64 11 470.8 21.6 21 470.9 37.61 37 471.0 58.14 58 471.1 78.24 78 471.2 92.87 92 471.3 100.0 99 471.4 99.4 99 471.5 89.4 89 471.6 68.28 68 471.7 39.76 39 471.8 13.88 13 471.9 0.31 0 //