MassBank Record: NGA05249



 20-Hydroxyecdysone 2,3:20,22-diacetonide; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+HOO]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA05249
RECORD_TITLE: 20-Hydroxyecdysone 2,3:20,22-diacetonide; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0a4i-0000009000-bdb02bfc2a9e839f6b4f PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 604.2 0.46 0 604.3 1.51 1 604.4 5.16 5 604.5 9.46 9 604.6 13.89 13 604.7 21.32 21 604.8 35.52 35 604.9 55.42 55 605.0 73.99 73 605.1 84.71 84 605.2 88.25 88 605.3 91.67 91 605.4 98.47 98 605.5 99.98 99 605.6 82.92 82 605.7 47.97 47 605.8 13.36 13 605.9 0.0 0 //