ACCESSION: MSBNK-RIKEN_NPDepo-NGA05250
RECORD_TITLE: 20-Hydroxyecdysone 2,3:20,22-diacetonide; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HOO]-
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: The sterols, Cholestanes

CH$NAME: 20-Hydroxyecdysone 2,3:20,22-diacetonide
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₃₃H₅₂O₇
CH$EXACT_MASS: 560.7782
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: CHEMSPIDER 9257425
CH$LINK: INCHIKEY WXFMGCVRGSIXOB-APTIWFLNSA-N
CH$LINK: PUBCHEM CID:11082278

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$SPLASH: splash10-0a4i-0000009000-f5c1cfee6b0e9404f014
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  604.3 1.27 1
  604.4 2.34 2
  604.5 4.28 4
  604.6 9.63 9
  604.7 19.65 19
  604.8 33.42 33
  604.9 48.6 48
  605.0 62.98 62
  605.1 74.73 74
  605.2 83.19 83
  605.3 90.24 90
  605.4 97.52 97
  605.5 100.0 99
  605.6 87.49 87
  605.7 57.6 57
  605.8 23.09 23
  605.9 1.35 1
//