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MassBank Record: MSBNK-RIKEN_NPDepo-NGA03415

20-Hydroxyecdysone 2,3:20,22-diacetonide; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA03415
RECORD_TITLE: 20-Hydroxyecdysone 2,3:20,22-diacetonide; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-000i-0000920000-ba215efd10a8314bc090
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  164.7 1.43 1
  164.8 3.17 3
  164.9 5.0 4
  165.0 6.1 6
  165.1 6.31 6
  165.2 5.96 5
  165.3 5.15 5
  165.4 3.68 3
  165.5 1.82 1
  408.8 3.09 3
  408.9 4.37 4
  409.0 7.28 7
  409.1 11.76 11
  409.2 16.35 16
  409.3 18.83 18
  409.4 17.52 17
  409.5 12.5 12
  409.6 6.03 6
  409.7 1.12 1
  410.8 1.77 1
  410.9 3.12 3
  411.0 4.44 4
  411.1 5.44 5
  411.2 6.04 6
  411.3 5.92 5
  411.4 4.6 4
  411.5 2.42 2
  426.7 4.33 4
  426.8 5.67 5
  426.9 8.82 8
  427.0 12.96 12
  427.1 16.5 16
  427.2 18.92 18
  427.3 20.17 20
  427.4 19.03 19
  427.5 14.22 14
  427.6 7.16 7
  427.7 1.49 1
  466.7 1.27 1
  466.8 2.93 2
  466.9 5.0 4
  467.0 7.53 7
  467.1 11.01 10
  467.2 15.23 15
  467.3 18.41 18
  467.4 17.99 17
  467.5 13.13 13
  467.6 6.2 6
  467.7 0.95 0
  484.4 1.5 1
  484.5 3.98 3
  484.6 7.35 7
  484.7 11.19 11
  484.8 16.96 16
  484.9 27.65 27
  485.0 44.52 44
  485.1 65.02 64
  485.2 84.32 84
  485.3 97.57 97
  485.4 100.0 99
  485.5 87.7 87
  485.6 61.7 61
  485.7 30.85 30
  485.8 7.33 7
  485.9 0.0 0
  542.7 1.86 1
  542.8 3.05 3
  542.9 6.18 6
  543.0 11.96 11
  543.1 19.38 19
  543.2 26.14 26
  543.3 30.38 30
  543.4 31.36 31
  543.5 28.56 28
  543.6 21.76 21
  543.7 12.56 12
  543.8 4.36 4
  543.9 0.46 0
  560.9 1.3 1
  561.0 2.48 2
  561.1 4.18 4
  561.2 6.02 6
  561.3 7.36 7
  561.4 7.62 7
  561.5 6.57 6
  561.6 4.51 4
  561.7 2.23 2
//

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