MassBank Record: NGA03413



 20-Hydroxyecdysone 2,3:20,22-diacetonide; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA03413
RECORD_TITLE: 20-Hydroxyecdysone 2,3:20,22-diacetonide; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0000490000-c29c2b49cf86542590c1 PK$NUM_PEAK: 73 PK$PEAK: m/z int. rel.int. 408.9 1.15 1 409.0 2.5 2 409.1 4.25 4 409.2 5.35 5 409.3 4.9 4 409.4 3.13 3 426.8 3.37 3 426.9 4.28 4 427.0 5.17 5 427.1 6.29 6 427.2 7.4 7 427.3 7.81 7 427.4 7.07 7 427.5 5.28 5 427.6 2.97 2 484.4 1.54 1 484.5 3.03 3 484.6 4.51 4 484.7 6.32 6 484.8 10.53 10 484.9 18.89 18 485.0 30.33 30 485.1 41.53 41 485.2 49.6 49 485.3 53.33 53 485.4 52.19 52 485.5 45.33 45 485.6 32.69 32 485.7 17.21 17 485.8 4.76 4 485.9 0.0 0 502.7 0.53 0 502.8 2.15 2 502.9 5.35 5 503.0 9.12 9 503.1 11.56 11 503.2 11.79 11 503.3 10.89 10 503.4 10.21 10 503.5 9.25 9 503.6 6.71 6 503.7 3.06 3 542.4 1.44 1 542.5 3.12 3 542.6 4.41 4 542.7 4.98 4 542.8 5.86 5 542.9 8.27 8 543.0 11.97 11 543.1 16.02 16 543.2 20.35 20 543.3 25.2 25 543.4 28.95 28 543.5 28.37 28 543.6 21.91 21 543.7 12.13 12 543.8 3.78 3 560.4 1.14 1 560.5 3.7 3 560.6 7.16 7 560.7 10.34 10 560.8 14.35 14 560.9 23.39 23 561.0 40.4 40 561.1 62.01 61 561.2 80.88 80 561.3 93.23 93 561.4 99.99 99 561.5 99.28 99 561.6 84.47 84 561.7 54.62 54 561.8 21.59 21 561.9 1.69 1 //