ACCESSION: MSBNK-RIKEN_NPDepo-CB000479
RECORD_TITLE: Acetylenoxolone; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Animal
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: Acetylenoxolone
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₃₂H₄₈O₅
CH$EXACT_MASS: 512.7364
CH$SMILES: CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2C4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C
CH$IUPAC: InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21?,23?,24-,25?,28+,29-,30-,31+,32+/m0/s1
CH$LINK: CAS 6277-14-1
CH$LINK: CHEMSPIDER 85123
CH$LINK: INCHIKEY FTQDJVZNPJRVPG-PPPKKFIDSA-N

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$SPLASH: splash10-03di-5000090000-0c9a06fdd99ad99db88d
PK$NUM_PEAK: 70
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//