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MassBank Record: MSBNK-RIKEN_NPDepo-NGA02586

18alpha-Glycyrrhetic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA02586
RECORD_TITLE: 18alpha-Glycyrrhetic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-00di-0000900000-5bdeb15207287b7baf01
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  470.3 0.42 0
  470.4 1.36 1
  470.5 3.93 3
  470.6 8.61 8
  470.7 15.17 15
  470.8 23.73 23
  470.9 35.69 35
  471.0 52.05 51
  471.1 70.95 70
  471.2 87.75 87
  471.3 98.19 98
  471.4 100.0 99
  471.5 91.56 91
  471.6 71.75 71
  471.7 43.8 43
  471.8 16.95 16
  471.9 0.67 0
//

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