ACCESSION: MSBNK-RIKEN_NPDepo-CB000471
RECORD_TITLE: Esculentic acid; 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$NAME: Esculentic acid
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₃₀H₄₈O₅
CH$EXACT_MASS: 488.7141
CH$SMILES: C[C@@H]1[C@H]2C3=CCC4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C
CH$IUPAC: InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21?,22?,23+,24-,26+,27+,28-,29-,30+/m1/s1
CH$LINK: CAS 103974-74-9
CH$LINK: CHEMSPIDER 8074418
CH$LINK: INCHIKEY JXSVIVRDWWRQRT-SVCFHXMWSA-N
CH$LINK: PUBCHEM CID:16394661

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$SPLASH: splash10-000i-0310910000-04f73c855b41800069a6
PK$NUM_PEAK: 280
PK$PEAK: m/z int. rel.int.
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//