ACCESSION: MSBNK-RIKEN_NPDepo-NGA00633
RECORD_TITLE: 9(11)-Dehydroglycyrrhetic acid; 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$NAME: 9(11)-Dehydroglycyrrhetic acid
CH$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$SPLASH: splash10-0a4i-0000900000-268ea932dd00da5b9481
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  408.8 1.02 1
  408.9 3.11 3
  409.0 6.05 6
  409.1 8.16 8
  409.2 9.35 9
  409.3 10.98 10
  409.4 13.02 13
  409.5 13.17 13
  409.6 9.84 9
  409.7 4.69 4
  409.8 0.96 0
  436.8 2.78 2
  436.9 4.74 4
  437.0 7.38 7
  437.1 10.49 10
  437.2 13.81 13
  437.3 16.4 16
  437.4 16.27 16
  437.5 12.31 12
  437.6 6.26 6
  437.7 1.44 1
  454.3 1.01 1
  454.4 3.01 3
  454.5 5.95 5
  454.6 8.53 8
  454.7 10.53 10
  454.8 15.06 15
  454.9 27.08 27
  455.0 48.0 47
  455.1 72.42 72
  455.2 91.51 91
  455.3 99.99 99
  455.4 97.74 97
  455.5 85.15 85
  455.6 61.94 61
  455.7 32.77 32
  455.8 8.39 8
  455.9 0.0 0
//