ACCESSION: MSBNK-RIKEN_NPDepo-NGA00636
RECORD_TITLE: 9(11)-Dehydroglycyrrhetic acid; 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$NAME: 9(11)-Dehydroglycyrrhetic acid
CH$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$SPLASH: splash10-0a4i-1920600000-ccbf908b8ca564721898
PK$NUM_PEAK: 207
PK$PEAK: m/z int. rel.int.
  80.7 1.98 1
  80.8 3.48 3
  80.9 5.15 5
  81.0 6.04 6
  81.1 5.55 5
  81.2 4.0 3
  94.5 0.3 0
  94.6 1.92 1
  94.7 6.8 6
  94.8 14.59 14
  94.9 22.03 22
  95.0 24.7 24
  95.1 20.98 20
  95.2 13.66 13
  95.3 7.17 7
  95.4 3.57 3
  106.4 1.56 1
  106.5 3.97 3
  106.6 7.79 7
  106.7 11.06 11
  106.8 11.65 11
  106.9 9.6 9
  118.4 1.69 1
  118.5 3.28 3
  118.6 5.91 5
  118.7 8.59 8
  118.8 9.58 9
  118.9 8.12 8
  119.0 5.39 5
  119.1 3.13 3
  120.2 2.02 2
  120.3 4.44 4
  120.4 7.12 7
  120.5 8.48 8
  120.6 8.45 8
  120.7 9.23 9
  120.8 12.14 12
  120.9 14.87 14
  121.0 13.96 13
  121.1 9.53 9
  121.2 5.06 5
  122.4 1.89 1
  122.5 3.14 3
  122.6 4.97 4
  122.7 6.85 6
  122.8 7.9 7
  122.9 7.54 7
  123.0 5.92 5
  123.1 3.9 3
  134.8 1.62 1
  134.9 3.08 3
  135.0 5.33 5
  135.1 7.29 7
  135.2 7.46 7
  135.3 5.48 5
  135.4 2.71 2
  146.8 2.88 2
  146.9 4.99 4
  147.0 7.55 7
  147.1 8.75 8
  147.2 7.25 7
  147.3 3.94 3
  148.9 2.24 2
  149.0 4.71 4
  149.1 6.88 6
  149.2 6.86 6
  149.3 4.5 4
  160.5 1.23 1
  160.6 2.94 2
  160.7 5.69 5
  160.8 8.49 8
  160.9 10.3 10
  161.0 11.29 11
  161.1 11.92 11
  161.2 11.47 11
  161.3 8.87 8
  161.4 4.82 4
  162.9 3.81 3
  163.0 5.67 5
  163.1 8.14 8
  163.2 10.61 10
  163.3 12.49 12
  163.4 12.97 12
  163.5 11.12 11
  163.6 7.21 7
  163.7 3.17 3
  174.6 4.85 4
  174.7 6.08 6
  174.8 10.56 10
  174.9 19.46 19
  175.0 31.18 31
  175.1 39.76 39
  175.2 38.59 38
  175.3 27.42 27
  175.4 13.24 13
  175.5 3.55 3
  176.6 1.53 1
  176.7 3.18 3
  176.8 6.28 6
  176.9 10.14 10
  177.0 12.93 12
  177.1 12.85 12
  177.2 9.82 9
  177.3 5.63 5
  177.4 2.41 2
  186.7 2.72 2
  186.8 4.11 4
  186.9 5.29 5
  187.0 6.01 6
  187.1 6.25 6
  187.2 5.76 5
  187.3 4.31 4
  188.2 2.04 2
  188.3 3.76 3
  188.4 5.6 5
  188.5 6.41 6
  188.6 5.85 5
  188.7 5.89 5
  188.8 9.79 9
  188.9 18.62 18
  189.0 29.5 29
  189.1 38.17 38
  189.2 41.66 41
  189.3 38.19 38
  189.4 27.79 27
  189.5 14.32 14
  189.6 3.89 3
  200.9 1.46 1
  201.0 3.95 3
  201.1 7.85 7
  201.2 10.68 10
  201.3 10.13 10
  201.4 6.65 6
  201.5 2.95 2
  214.7 3.67 3
  214.8 4.84 4
  214.9 7.1 7
  215.0 8.99 8
  215.1 8.75 8
  215.2 6.44 6
  215.3 3.75 3
  234.6 0.87 0
  234.7 2.48 2
  234.8 5.42 5
  234.9 8.43 8
  235.0 9.53 9
  235.1 8.04 8
  235.2 5.35 5
  246.5 1.77 1
  246.6 3.49 3
  246.7 7.84 7
  246.8 14.44 14
  246.9 19.91 19
  247.0 21.09 21
  247.1 18.92 18
  247.2 16.51 16
  247.3 14.61 14
  247.4 11.71 11
  247.5 7.53 7
  247.6 4.05 4
  260.9 2.4 2
  261.0 3.95 3
  261.1 5.82 5
  261.2 6.84 6
  261.3 6.09 6
  261.4 3.98 3
  274.7 2.05 2
  274.8 3.67 3
  274.9 5.74 5
  275.0 6.89 6
  275.1 6.09 6
  275.2 3.94 3
  408.5 2.79 2
  408.6 4.5 4
  408.7 6.72 6
  408.8 10.92 10
  408.9 21.21 21
  409.0 39.61 39
  409.1 62.73 62
  409.2 83.97 83
  409.3 98.13 98
  409.4 99.96 99
  409.5 83.6 83
  409.6 50.98 50
  409.7 17.02 17
  409.8 0.44 0
  436.9 2.68 2
  437.0 4.91 4
  437.1 8.62 8
  437.2 12.31 12
  437.3 13.59 13
  437.4 11.49 11
  437.5 7.45 7
  437.6 3.78 3
  454.4 2.0 1
  454.5 3.41 3
  454.6 4.71 4
  454.7 5.57 5
  454.8 6.57 6
  454.9 8.93 8
  455.0 12.99 12
  455.1 17.2 17
  455.2 18.95 18
  455.3 16.9 16
  455.4 12.13 12
  455.5 6.97 6
  455.6 3.37 3
//