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MassBank Record: MSBNK-RIKEN_NPDepo-NGA02024

Glycyrrhetic acid, Me ester; 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)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA02024
RECORD_TITLE: Glycyrrhetic acid, Me ester; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: Glycyrrhetic acid, Me ester
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C31H48O4
CH$EXACT_MASS: 484.7258
CH$SMILES: COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@]43C)C2C1
CH$IUPAC: InChI=1S/C31H48O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24,33H,9-16,18H2,1-8H3/t20?,22?,23?,24?,27-,28+,29+,30-,31-/m1/s1
CH$LINK: INCHIKEY RMIVRCBSQPCSCQ-XMXBCSEGSA-N
CH$LINK: PUBCHEM CID:5343385

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$SPLASH: splash10-000i-0000900000-58a75d4354511219c608
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  484.4 0.52 0
  484.5 2.22 2
  484.6 5.7 5
  484.7 11.02 11
  484.8 18.31 18
  484.9 28.98 28
  485.0 44.72 44
  485.1 64.27 64
  485.2 82.84 82
  485.3 95.61 95
  485.4 100.0 99
  485.5 93.45 93
  485.6 73.58 73
  485.7 43.94 43
  485.8 15.79 15
  485.9 0.56 0
//

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