MassBank Record: MSBNK-RIKEN_NPDepo-CB000404
ACCESSION: MSBNK-RIKEN_NPDepo-CB000404
RECORD_TITLE: Ecdysterone 22-O-benzoate; 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: The sterols, Cholestanes
CH$NAME: Ecdysterone 22-O-benzoate
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C34H48O8
CH$EXACT_MASS: 584.7569
CH$SMILES: CC(C)(O)CC[C@H](OC(=O)c1ccccc1)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4CC(O)C(O)C[C@]4(C)C3CC[C@]12C
CH$IUPAC: InChI=1S/C34H48O8/c1-30(2,39)14-13-28(42-29(38)20-9-7-6-8-10-20)33(5,40)27-12-16-34(41)22-17-24(35)23-18-25(36)26(37)19-31(23,3)21(22)11-15-32(27,34)4/h6-10,17,21,23,25-28,36-37,39-41H,11-16,18-19H2,1-5H3/t21?,23?,25?,26?,27?,28-,31+,32+,33+,34+/m0/s1
CH$LINK: INCHIKEY
GHZYCHXISZLQFT-IKFSIKHDSA-N
CH$LINK: PUBCHEM
CID:44663461
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: splash10-0019-0100190000-931cbe8087525282a666
PK$NUM_PEAK: 276
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