MassBank Record: NGA02585



 18alpha-Glycyrrhetic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA02585
RECORD_TITLE: 18alpha-Glycyrrhetic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-00di-0100900000-4d5516b70b13137b008d PK$NUM_PEAK: 60 PK$PEAK: m/z int. rel.int. 134.7 1.46 1 134.8 2.97 2 134.9 4.69 4 135.0 5.83 5 135.1 6.01 6 135.2 5.48 5 135.3 4.49 4 135.4 3.07 3 174.7 1.45 1 174.8 2.68 2 174.9 3.9 3 175.0 4.65 4 175.1 4.82 4 175.2 4.5 4 175.3 3.69 3 175.4 2.47 2 188.7 2.32 2 188.8 3.2 3 188.9 4.77 4 189.0 7.39 7 189.1 10.42 10 189.2 12.14 12 189.3 11.2 11 189.4 7.97 7 189.5 4.13 4 189.6 1.3 1 234.7 2.54 2 234.8 4.09 4 234.9 6.57 6 235.0 9.0 8 235.1 9.96 9 235.2 9.12 9 235.3 7.35 7 235.4 5.38 5 235.5 3.3 3 316.7 1.84 1 316.8 3.07 3 316.9 5.1 5 317.0 7.35 7 317.1 8.81 8 317.2 8.96 8 317.3 7.92 7 317.4 5.96 5 317.5 3.46 3 470.4 1.04 1 470.5 3.15 3 470.6 7.04 7 470.7 13.46 13 470.8 23.66 23 470.9 38.53 38 471.0 56.91 56 471.1 75.3 75 471.2 89.97 89 471.3 98.77 98 471.4 100.0 99 471.5 90.47 90 471.6 68.16 68 471.7 38.03 37 471.8 11.62 11 471.9 0.04 0 //