MassBank Record: MSBNK-RIKEN_NPDepo-CB000332
ACCESSION: MSBNK-RIKEN_NPDepo-CB000332
RECORD_TITLE: Lambertianic acid; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Organic chemicals, Polycyclic compounds, Naphthalenes
CH$NAME: Lambertianic acid
CH$COMPOUND_CLASS: Polycyclic aromatic natural products
CH$FORMULA: C20H28O3
CH$EXACT_MASS: 316.4444
CH$SMILES: C=C1CCC2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCc1ccoc1
CH$IUPAC: InChI=1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)/t16-,17?,19+,20-/m0/s1
CH$LINK: CAS
1231-75-0 4966-13-6
CH$LINK: CHEMSPIDER
5144356 164211 4573075
CH$LINK: INCHIKEY
ZQHJXKYYELWEOK-NGWLPYQTSA-N
CH$LINK: PUBCHEM
CID:12309029
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-0869005001-9396567fc09992f53cf9
PK$NUM_PEAK: 455
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//
system version 2.2.8-SNAPSHOT
