ACCESSION: MSBNK-RIKEN_NPDepo-CB000424
RECORD_TITLE: Lagochilin; 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: Diterpenoids, Lagochilin diterpenoids
CH$NAME: Lagochilin
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C20H36O5
CH$EXACT_MASS: 356.5069
CH$SMILES: C[C@@H]1CCC2[C@](C)(CC[C@H](O)[C@@]2(C)CO)[C@]12CCC(CO)(CCO)O2
CH$IUPAC: InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15?,16+,17+,18+,19?,20+/m1/s1
CH$LINK: CAS
23554-81-6
CH$LINK: CHEMSPIDER
5140873
CH$LINK: INCHIKEY
XYPPDQHBNJURHU-SSLRCSEFSA-N
CH$LINK: PUBCHEM
CID:23010489
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-0019000700-0668e53f441774147668
PK$NUM_PEAK: 307
PK$PEAK: m/z int. rel.int.
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