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MassBank Record: MSBNK-RIKEN_NPDepo-NGA02587

18alpha-Glycyrrhetic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA02587
RECORD_TITLE: 18alpha-Glycyrrhetic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$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$SPLASH: splash10-00di-0000900000-2dfcfeab05facf26d7fd
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  470.4 0.45 0
  470.5 2.1 2
  470.6 5.69 5
  470.7 11.82 11
  470.8 21.58 21
  470.9 36.17 36
  471.0 54.93 54
  471.1 74.21 74
  471.2 89.59 89
  471.3 98.66 98
  471.4 100.0 99
  471.5 90.63 90
  471.6 68.48 68
  471.7 38.43 38
  471.8 11.99 11
  471.9 0.0 0
//

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