ACCESSION: MSBNK-RIKEN_NPDepo-NGA02021
RECORD_TITLE: Glycyrrhetic acid, Me ester; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-000i-0100900000-93e2536bce65b6e9924e
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  188.5 1.13 1
  188.6 2.31 2
  188.7 4.34 4
  188.8 7.12 7
  188.9 10.15 10
  189.0 12.87 12
  189.1 14.81 14
  189.2 15.52 15
  189.3 14.58 14
  189.4 11.75 11
  189.5 7.49 7
  189.6 3.16 3
  330.9 2.42 2
  331.0 3.75 3
  331.1 5.14 5
  331.2 6.14 6
  331.3 6.3 6
  331.4 5.41 5
  331.5 3.7 3
  484.4 1.32 1
  484.5 3.18 3
  484.6 5.79 5
  484.7 8.84 8
  484.8 13.41 13
  484.9 22.4 22
  485.0 38.03 37
  485.1 58.68 58
  485.2 79.16 79
  485.3 94.1 94
  485.4 100.0 99
  485.5 93.9 93
  485.6 73.82 73
  485.7 43.74 43
  485.8 15.16 15
  485.9 0.08 0
//