ACCESSION: MSBNK-RIKEN_NPDepo-NGA00634
RECORD_TITLE: 9(11)-Dehydroglycyrrhetic 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$NAME: 9(11)-Dehydroglycyrrhetic acid
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₃₀H₄₆O₃
CH$EXACT_MASS: 454.6993
CH$SMILES: CC1(C)C2CC[C@]3(C)C(=CC=C4C5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O
CH$IUPAC: InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8-9,20-21,23,31H,10-18H2,1-7H3,(H,32,33)/t20?,21?,23-,26+,27-,28-,29+,30+/m0/s1
CH$LINK: CAS 14884-88-9
CH$LINK: INCHIKEY DPWVNICGMWYCAP-NJHULDLCSA-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$SPLASH: splash10-0a4i-0000900000-3ff829591230023ec856
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  408.6 2.65 2
  408.7 3.68 3
  408.8 5.51 5
  408.9 9.71 9
  409.0 17.96 17
  409.1 29.57 29
  409.2 40.58 40
  409.3 46.6 46
  409.4 45.55 45
  409.5 37.47 37
  409.6 24.31 24
  409.7 10.6 10
  409.8 1.94 1
  436.7 1.37 1
  436.8 2.65 2
  436.9 6.62 6
  437.0 12.27 12
  437.1 17.05 17
  437.2 19.03 19
  437.3 18.16 18
  437.4 15.18 15
  437.5 10.68 10
  437.6 5.63 5
  437.7 1.72 1
  454.2 0.93 0
  454.3 2.22 2
  454.4 4.33 4
  454.5 6.66 6
  454.6 8.79 8
  454.7 11.57 11
  454.8 17.45 17
  454.9 29.39 29
  455.0 48.13 48
  455.1 69.92 69
  455.2 88.25 88
  455.3 98.6 98
  455.4 99.99 99
  455.5 91.4 91
  455.6 71.21 71
  455.7 42.68 42
  455.8 16.04 16
  455.9 1.95 1
//