ACCESSION: MSBNK-RIKEN_NPDepo-NGA02264
RECORD_TITLE: 20-Hydroxyecdysone 20,22-acetonide; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$NAME: 20-Hydroxyecdysone 20,22-acetonide
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₃₀H₄₈O₇
CH$EXACT_MASS: 520.7129
CH$SMILES: CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C30H48O7/c1-25(2,34)11-10-24-29(7,37-26(3,4)36-24)23-9-13-30(35)18-14-20(31)19-15-21(32)22(33)16-27(19,5)17(18)8-12-28(23,30)6/h14,17,19,21-24,32-35H,8-13,15-16H2,1-7H3/t17-,19-,21+,22-,23-,24+,27+,28+,29+,30+/m0/s1
CH$LINK: CAS 22798-96-5
CH$LINK: CHEMSPIDER 9235547
CH$LINK: INCHIKEY GXNNYSDWRVKVJY-VUYJMULXSA-N
CH$LINK: PUBCHEM CID:11060391

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$SPLASH: splash10-014i-2923300000-327642983264797abf40
PK$NUM_PEAK: 434
PK$PEAK: m/z int. rel.int.
  68.6 2.39 2
  68.7 4.55 4
  68.8 8.12 8
  68.9 11.98 11
  69.0 13.91 13
  69.1 12.95 12
  69.2 10.27 10
  69.3 7.24 7
  69.4 4.31 4
  80.8 4.27 4
  80.9 5.97 5
  81.0 8.14 8
  81.1 10.12 10
  81.2 10.62 10
  81.3 8.65 8
  81.4 4.88 4
  81.5 1.43 1
  84.6 2.37 2
  84.7 3.97 3
  84.8 5.49 5
  84.9 6.15 6
  85.0 5.61 5
  85.1 4.25 4
  85.2 2.68 2
  96.4 1.61 1
  96.5 3.82 3
  96.6 7.74 7
  96.7 13.38 13
  96.8 19.4 19
  96.9 23.47 23
  97.0 24.04 24
  97.1 21.45 21
  97.2 17.2 17
  97.3 12.36 12
  97.4 7.41 7
  97.5 3.03 3
  98.3 1.2 1
  98.4 2.63 2
  98.5 4.87 4
  98.6 7.44 7
  98.7 9.83 9
  98.8 12.02 12
  98.9 13.9 13
  99.0 14.47 14
  99.1 12.82 12
  99.2 9.37 9
  99.3 5.61 5
  99.4 2.63 2
  106.4 0.96 0
  106.5 2.39 2
  106.6 4.71 4
  106.7 7.98 7
  106.8 12.06 12
  106.9 15.91 15
  107.0 17.82 17
  107.1 16.84 16
  107.2 13.54 13
  107.3 9.2 9
  107.4 4.96 4
  107.5 1.73 1
  108.6 1.87 1
  108.7 3.67 3
  108.8 5.89 5
  108.9 7.66 7
  109.0 8.18 8
  109.1 7.57 7
  109.2 6.46 6
  109.3 4.93 4
  109.4 2.93 2
  122.6 0.9 0
  122.7 3.25 3
  122.8 6.56 6
  122.9 9.34 9
  123.0 10.53 10
  123.1 10.17 10
  123.2 8.56 8
  123.3 5.85 5
  123.4 2.76 2
  124.3 1.11 1
  124.4 2.77 2
  124.5 6.24 6
  124.6 10.28 10
  124.7 12.91 12
  124.8 13.69 13
  124.9 14.66 14
  125.0 17.7 17
  125.1 21.48 21
  125.2 22.42 22
  125.3 18.43 18
  125.4 11.06 11
  125.5 4.07 4
  126.7 3.26 3
  126.8 4.83 4
  126.9 6.44 6
  127.0 7.66 7
  127.1 8.27 8
  127.2 8.05 8
  127.3 6.75 6
  127.4 4.52 4
  127.5 2.16 2
  134.7 3.19 3
  134.8 5.23 5
  134.9 7.59 7
  135.0 9.13 9
  135.1 9.27 9
  135.2 8.03 8
  135.3 5.66 5
  135.4 2.83 2
  142.6 1.47 1
  142.7 3.13 3
  142.8 5.07 5
  142.9 6.74 6
  143.0 8.06 8
  143.1 9.0 8
  143.2 8.84 8
  143.3 6.83 6
  143.4 3.61 3
  146.5 2.03 2
  146.6 3.53 3
  146.7 5.99 5
  146.8 8.65 8
  146.9 10.37 10
  147.0 10.82 10
  147.1 10.46 10
  147.2 9.39 9
  147.3 7.39 7
  147.4 4.67 4
  147.5 2.15 2
  148.7 2.23 2
  148.8 4.24 4
  148.9 6.7 6
  149.0 9.12 9
  149.1 10.73 10
  149.2 10.75 10
  149.3 8.91 8
  149.4 5.77 5
  149.5 2.57 2
  158.7 1.95 1
  158.8 4.21 4
  158.9 6.97 6
  159.0 8.72 8
  159.1 8.36 8
  159.2 6.23 6
  159.3 3.67 3
  164.3 1.29 1
  164.4 3.45 3
  164.5 6.5 6
  164.6 10.77 10
  164.7 18.13 18
  164.8 32.36 32
  164.9 54.67 54
  165.0 79.37 79
  165.1 96.62 96
  165.2 100.0 99
  165.3 89.16 89
  165.4 66.87 66
  165.5 38.53 38
  165.6 13.22 13
  165.7 0.0 0
  170.8 2.31 2
  170.9 4.34 4
  171.0 7.02 7
  171.1 9.26 9
  171.2 9.69 9
  171.3 7.77 7
  171.4 4.43 4
  171.5 1.45 1
  172.3 2.19 2
  172.4 3.88 3
  172.5 5.47 5
  172.6 6.53 6
  172.7 7.44 7
  172.8 9.23 9
  172.9 12.42 12
  173.0 16.04 16
  173.1 18.08 18
  173.2 17.15 17
  173.3 13.52 13
  173.4 8.7 8
  173.5 4.25 4
  178.8 1.17 1
  178.9 2.72 2
  179.0 5.26 5
  179.1 7.53 7
  179.2 7.76 7
  179.3 5.56 5
  179.4 2.49 2
  184.7 1.32 1
  184.8 3.32 3
  184.9 5.28 5
  185.0 5.72 5
  185.1 4.27 4
  186.6 2.53 2
  186.7 3.56 3
  186.8 5.42 5
  186.9 8.67 8
  187.0 12.6 12
  187.1 14.91 14
  187.2 13.48 13
  187.3 8.88 8
  187.4 4.08 4
  188.6 2.37 2
  188.7 4.4 4
  188.8 6.64 6
  188.9 7.65 7
  189.0 6.91 6
  189.1 5.2 5
  189.2 3.52 3
  190.5 2.05 2
  190.6 3.58 3
  190.7 6.21 6
  190.8 9.89 9
  190.9 13.28 13
  191.0 14.52 14
  191.1 13.01 12
  191.2 10.01 9
  191.3 7.03 7
  191.4 4.54 4
  191.5 2.38 2
  194.7 1.54 1
  194.8 3.21 3
  194.9 4.9 4
  195.0 5.69 5
  195.1 5.06 5
  195.2 3.35 3
  196.6 1.21 1
  196.7 2.6 2
  196.8 4.42 4
  196.9 6.09 6
  197.0 7.35 7
  197.1 8.21 8
  197.2 8.32 8
  197.3 6.99 6
  197.4 4.33 4
  214.4 1.21 1
  214.5 2.75 2
  214.6 4.5 4
  214.7 5.97 5
  214.8 7.49 7
  214.9 9.97 9
  215.0 13.43 13
  215.1 16.08 16
  215.2 15.89 15
  215.3 12.78 12
  215.4 8.49 8
  215.5 4.65 4
  215.6 1.87 1
  224.6 2.91 2
  224.7 4.15 4
  224.8 5.23 5
  224.9 6.36 6
  225.0 7.35 7
  225.1 7.51 7
  225.2 6.61 6
  225.3 5.18 5
  225.4 3.69 3
  238.8 2.35 2
  238.9 3.75 3
  239.0 5.37 5
  239.1 6.23 6
  239.2 5.66 5
  239.3 4.11 4
  248.8 3.34 3
  248.9 5.18 5
  249.0 7.87 7
  249.1 11.09 11
  249.2 13.74 13
  249.3 14.27 14
  249.4 11.89 11
  249.5 7.51 7
  249.6 3.18 3
  256.7 1.1 1
  256.8 2.62 2
  256.9 4.27 4
  257.0 4.94 4
  257.1 4.14 4
  257.2 2.47 2
  264.6 2.27 2
  264.7 3.72 3
  264.8 5.75 5
  264.9 7.58 7
  265.0 8.63 8
  265.1 9.23 9
  265.2 9.64 9
  265.3 9.07 9
  265.4 6.68 6
  265.5 3.21 3
  266.9 2.21 2
  267.0 3.5 3
  267.1 5.67 5
  267.2 7.55 7
  267.3 7.48 7
  267.4 5.15 5
  267.5 2.13 2
  282.4 1.15 1
  282.5 2.6 2
  282.6 4.52 4
  282.7 6.58 6
  282.8 8.38 8
  282.9 10.2 10
  283.0 12.62 12
  283.1 15.52 15
  283.2 17.3 17
  283.3 15.82 15
  283.4 10.73 10
  283.5 4.56 4
  300.6 1.97 1
  300.7 3.9 3
  300.8 7.78 7
  300.9 13.48 13
  301.0 19.28 19
  301.1 22.9 22
  301.2 22.83 22
  301.3 18.83 18
  301.4 12.1 12
  301.5 5.19 5
  301.6 0.88 0
  310.6 1.12 1
  310.7 2.69 2
  310.8 4.42 4
  310.9 5.82 5
  311.0 6.95 6
  311.1 7.78 7
  311.2 7.48 7
  311.3 5.52 5
  311.4 2.81 2
  312.7 1.24 1
  312.8 3.92 3
  312.9 7.47 7
  313.0 9.9 9
  313.1 9.58 9
  313.2 6.91 6
  313.3 3.86 3
  318.7 1.1 1
  318.8 2.88 2
  318.9 5.63 5
  319.0 8.35 8
  319.1 10.41 10
  319.2 11.73 11
  319.3 11.55 11
  319.4 8.91 8
  319.5 4.73 4
  319.6 1.25 1
  334.7 1.61 1
  334.8 3.47 3
  334.9 5.72 5
  335.0 7.53 7
  335.1 8.33 8
  335.2 7.9 7
  335.3 6.22 6
  335.4 3.7 3
  346.8 1.7 1
  346.9 3.52 3
  347.0 5.76 5
  347.1 7.3 7
  347.2 6.88 6
  347.3 4.47 4
  347.4 1.68 1
  352.8 3.38 3
  352.9 4.79 4
  353.0 6.71 6
  353.1 8.11 8
  353.2 7.75 7
  353.3 5.55 5
  353.4 2.81 2
  362.7 0.61 0
  362.8 2.09 2
  362.9 4.51 4
  363.0 6.7 6
  363.1 7.42 7
  363.2 6.64 6
  363.3 5.3 5
  363.4 3.92 3
  370.6 1.16 1
  370.7 2.92 2
  370.8 6.12 6
  370.9 10.1 10
  371.0 13.77 13
  371.1 16.41 16
  371.2 17.8 17
  371.3 17.42 17
  371.4 14.48 14
  371.5 9.24 9
  371.6 3.78 3
  390.8 1.66 1
  390.9 3.23 3
  391.0 5.76 5
  391.1 8.87 8
  391.2 11.2 11
  391.3 11.24 11
  391.4 8.81 8
  391.5 5.26 5
  391.6 2.24 2
  408.6 1.31 1
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  409.1 15.32 15
  409.2 18.1 18
  409.3 20.71 20
  409.4 20.84 20
  409.5 16.72 16
  409.6 9.59 9
  409.7 3.12 3
  426.3 0.63 0
  426.4 2.35 2
  426.5 4.52 4
  426.6 5.92 5
  426.7 6.47 6
  426.8 8.19 8
  426.9 13.53 13
  427.0 22.58 22
  427.1 32.08 32
  427.2 37.22 37
  427.3 35.21 35
  427.4 27.13 27
  427.5 16.83 16
  427.6 7.94 7
  427.7 2.49 2
  444.5 1.34 1
  444.6 2.55 2
  444.7 6.03 6
  444.8 13.47 13
  444.9 24.42 24
  445.0 36.0 35
  445.1 44.89 44
  445.2 50.08 50
  445.3 52.56 52
  445.4 51.78 51
  445.5 44.37 44
  445.6 29.2 29
  445.7 11.83 11
  445.8 0.84 0
//