ACCESSION: MSBNK-RIKEN_NPDepo-CB000356
RECORD_TITLE: Canescein,(3,5,11,14,19-Pentahydroxycard-20(22)-enolide,19-aldehyde, 3-O-(6-deoxy-beta-D-gulopyranoside)); LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Cardanolides

CH$NAME: Canescein,(3,5,11,14,19-Pentahydroxycard-20(22)-enolide,19-aldehyde, 3-O-(6-deoxy-beta-D-gulopyranoside))
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₉H₄₂O₁₁
CH$EXACT_MASS: 566.6515
CH$SMILES: CC1OC(OC2CC[C@]3(C=O)[C@@H]4C(CCC3(O)C2)C2(O)CC[C@@H](C3=CC(=O)OC3)[C@@]2(C)C[C@H]4O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C29H42O11/c1-14-22(33)23(34)24(35)25(39-14)40-16-3-6-27(13-30)21-18(4-7-28(27,36)10-16)29(37)8-5-17(15-9-20(32)38-12-15)26(29,2)11-19(21)31/h9,13-14,16-19,21-25,31,33-37H,3-8,10-12H2,1-2H3/t14?,16?,17-,18?,19+,21+,22?,23?,24?,25?,26+,27-,28?,29?/m0/s1
CH$LINK: CAS 22333-73-9
CH$LINK: INCHIKEY AZOXLPPOBHVORY-FYUCBOHISA-N
CH$LINK: PUBCHEM CID:16407490

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$SPLASH: splash10-00di-0105961000-2f4ca16dbf2db9945508
PK$NUM_PEAK: 341
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//