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MassBank Record: MSBNK-RIKEN_NPDepo-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)

ACCESSION: MSBNK-RIKEN_NPDepo-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 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 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
//

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