MassBank Record: NGA05248



 20-Hydroxyecdysone 2,3:20,22-diacetonide; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+HOO]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA05248
RECORD_TITLE: 20-Hydroxyecdysone 2,3:20,22-diacetonide; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+HOO]-
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: The sterols, Cholestanes

CH$NAME: 20-Hydroxyecdysone 2,3:20,22-diacetonide CH$COMPOUND_CLASS: Steroids CH$FORMULA: C33H52O7 CH$EXACT_MASS: 560.77819 CH$SMILES: CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H]5OC(C)(C)O[C@H]5C[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C33H52O7/c1-27(2,35)13-12-26-32(9,40-29(5,6)39-26)25-11-15-33(36)20-16-22(34)21-17-23-24(38-28(3,4)37-23)18-30(21,7)19(20)10-14-31(25,33)8/h16,19,21,23-26,35-36H,10-15,17-18H2,1-9H3/t19-,21-,23+,24-,25-,26+,30+,31+,32+,33+/m0/s1 CH$LINK: CAS 22798-98-7 CH$LINK: PUBCHEM CID:9257425 CH$LINK: INCHIKEY WXFMGCVRGSIXOB-APTIWFLNSA-N
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HOO]-
PK$SPLASH: splash10-0a4i-0000019000-978189a2049c79af2d34 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 559.1 0.92 0 559.2 1.75 1 559.3 8.91 8 559.4 22.59 22 559.5 32.82 32 559.6 29.68 29 559.7 15.58 15 559.8 2.7 2 604.2 0.24 0 604.3 2.23 2 604.4 10.96 10 604.5 27.09 27 604.6 40.67 40 604.7 40.07 40 604.8 30.98 30 604.9 33.04 33 605.0 55.68 55 605.1 82.55 82 605.2 99.17 99 605.3 98.74 98 605.4 84.89 84 605.5 60.73 60 605.6 32.17 32 605.7 8.02 8 605.8 1.94 1 //