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MassBank Record: MSBNK-RIKEN_NPDepo-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)

ACCESSION: MSBNK-RIKEN_NPDepo-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 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$SPLASH: splash10-000i-0000950000-3b4795644d0426cfb98a
PK$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
//

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