MassBank Record: MSBNK-RIKEN_NPDepo-CB000459
ACCESSION: MSBNK-RIKEN_NPDepo-CB000459
RECORD_TITLE: cyclocarposide; 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$NAME: cyclocarposide
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C41H68O13
CH$EXACT_MASS: 768.9913
CH$SMILES: C[C@H]1O[C@H](O[C@H]2CC3[C@]4(C)C[C@H](O)C([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@]4(C)CC[C@]34C[C@@]43CCC(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C23)[C@@H](O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C41H68O13/c1-19-26(44)28(46)30(48)34(51-19)52-22-15-23-38(7)16-20(42)31(39(8)11-9-25(54-39)36(4,5)49)37(38,6)13-14-40(23)18-41(40)12-10-24(35(2,3)32(22)41)53-33-29(47)27(45)21(43)17-50-33/h19-34,42-49H,9-18H2,1-8H3/t19-,20+,21-,22+,23?,24?,25+,26-,27+,28+,29-,30+,31?,32?,33+,34-,37-,38+,39-,40+,41-/m1/s1
CH$LINK: CAS
135101-62-1
CH$LINK: CHEMSPIDER
10252329
CH$LINK: INCHIKEY
UPADPCUOTDTWHH-DKNQSDBISA-N
AC$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$SPLASH: splash10-014i-0400301910-ef4a629b85d82f8fdd36
PK$NUM_PEAK: 369
PK$PEAK: m/z int. rel.int.
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//
system version 2.2.6-SNAPSHOT
