ACCESSION: MSBNK-RIKEN_NPDepo-CB000477
RECORD_TITLE: Glycyrrhetic acid, Me ester; LC-ESI-QQQ; MS; [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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0000900003-f21e8b2ef4a812d8b5c8
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  466.9000 54381.7695 24
  482.9000 49959.3438 22
  483.1000 63435.3125 28
  483.2000 47253.3906 21
  483.3000 56946.3711 25
  484.5000 109631.8984 50
  484.6000 508303.6875 236
  484.7000 1344163.5000 626
  484.8000 1846819.3750 861
  484.9000 2101732.0000 980
  485.0000 2141029.2500 999
  485.1000 2056215.6250 959
  485.2000 2049087.1250 956
  485.3000 1978005.0000 922
  485.4000 1980488.7500 924
  485.5000 1634596.6250 762
  485.6000 867738.9375 404
  485.7000 873844.2500 407
  485.8000 788868.9375 367
  485.9000 800271.6875 372
  486.0000 891352.3125 415
  486.1000 817113.3125 380
  486.2000 792200.9375 369
  486.3000 906665.7500 422
  486.4000 883039.1250 411
  486.5000 568723.3750 264
  486.6000 260896.5781 120
  486.7000 164619.4688 75
  486.8000 137606.9688 63
  486.9000 153728.3125 70
  487.0000 163454.9531 75
  487.1000 164430.9844 75
  487.2000 168166.8438 77
  487.3000 163205.9063 75
  487.4000 147050.9063 67
  487.5000 113394.6563 51
  487.6000 52853.7813 23
  968.7000 211711.3125 97
  968.8000 335680.7500 155
  968.9000 402495.0938 186
  969.0000 479736.2500 223
  969.1000 532926.5625 247
  969.2000 525401.0625 244
  969.3000 531836.1250 247
  969.4000 534569.0000 248
  969.5000 497311.5000 231
  969.6000 453491.0000 210
  969.7000 411535.2188 191
  969.8000 315332.1875 146
  969.9000 331985.2813 154
  970.0000 338460.7500 157
  970.1000 344471.7500 159
  970.2000 362518.1875 168
  970.3000 364685.7500 169
  970.4000 396147.5938 184
  970.5000 360640.2188 167
  970.6000 361340.2500 167
  970.7000 252987.2969 117
  970.8000 138549.3281 63
  970.9000 124332.9375 57
  971.0000 119762.4141 54
  971.1000 125975.3594 57
  971.2000 116093.8750 53
  971.3000 132336.3906 60
  971.4000 130195.8438 59
  971.5000 130633.3594 60
  971.6000 110796.3828 50
  971.7000 84221.4063 38
//