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MassBank Record: MSBNK-RIKEN_NPDepo-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)

ACCESSION: MSBNK-RIKEN_NPDepo-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 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$SPLASH: splash10-0a4i-0000019000-978189a2049c79af2d34
PK$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
//

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