MassBank Record: NGA03414



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

ACCESSION: NGA03414
RECORD_TITLE: 20-Hydroxyecdysone 2,3:20,22-diacetonide; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-000i-0000950000-3b4795644d0426cfb98a PK$NUM_PEAK: 82 PK$PEAK: m/z int. rel.int. 408.7 1.02 1 408.8 3.17 3 408.9 6.28 6 409.0 9.29 9 409.1 11.5 11 409.2 12.84 12 409.3 13.0 12 409.4 11.37 11 409.5 8.08 8 409.6 4.28 4 409.7 1.37 1 426.7 2.34 2 426.8 3.63 3 426.9 6.0 5 427.0 9.25 9 427.1 12.55 12 427.2 15.21 15 427.3 16.7 16 427.4 16.06 16 427.5 12.46 12 427.6 6.87 6 427.7 1.96 1 466.9 2.33 2 467.0 4.24 4 467.1 6.64 6 467.2 8.55 8 467.3 9.35 9 467.4 8.82 8 467.5 6.92 6 467.6 4.08 4 484.4 2.14 2 484.5 3.59 3 484.6 5.22 5 484.7 7.76 7 484.8 13.71 13 484.9 26.3 26 485.0 46.47 46 485.1 70.18 70 485.2 89.95 89 485.3 100.0 99 485.4 98.21 98 485.5 83.7 83 485.6 57.58 57 485.7 27.39 27 485.8 5.08 5 485.9 0.01 0 502.8 1.84 1 502.9 3.24 3 503.0 5.23 5 503.1 7.37 7 503.2 9.23 9 503.3 10.35 10 503.4 10.16 10 503.5 8.29 8 503.6 5.1 5 503.7 1.91 1 542.7 2.63 2 542.8 4.69 4 542.9 10.04 10 543.0 18.37 18 543.1 27.03 27 543.2 33.19 33 543.3 36.2 36 543.4 37.08 37 543.5 35.52 35 543.6 29.39 29 543.7 18.43 18 543.8 6.83 6 543.9 0.17 0 560.6 1.56 1 560.7 3.02 3 560.8 5.23 5 560.9 7.85 7 561.0 11.02 11 561.1 15.88 15 561.2 22.97 22 561.3 30.14 30 561.4 33.19 33 561.5 29.33 29 561.6 19.85 19 561.7 9.24 9 561.8 1.99 1 //