ACCESSION: MSBNK-RIKEN_NPDepo-NGA02100
RECORD_TITLE: Crustecdysone; 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: SubCategory_DNP: : The sterols, Cholestanes

CH$NAME: Crustecdysone
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₇H₄₄O₇
CH$EXACT_MASS: 480.6475
CH$SMILES: CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
CH$LINK: CAS 5289-74-7
CH$LINK: CHEMSPIDER 4573597
CH$LINK: INCHIKEY NKDFYOWSKOHCCO-YPVLXUMRSA-N
CH$LINK: COMPTOX DTXSID5040388
CH$LINK: PUBCHEM CID:5459840

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$SPLASH: splash10-01b9-1934100000-88c141dd32264a9e7cf0
PK$NUM_PEAK: 572
PK$PEAK: m/z int. rel.int.
  68.4 1.22 1
  68.5 2.89 2
  68.6 6.31 6
  68.7 10.55 10
  68.8 13.97 13
  68.9 15.93 15
  69.0 16.95 16
  69.1 16.84 16
  69.2 14.3 14
  69.3 9.23 9
  69.4 3.81 3
  80.4 1.6 1
  80.5 2.72 2
  80.6 4.51 4
  80.7 6.91 6
  80.8 9.16 9
  80.9 10.73 10
  81.0 11.91 11
  81.1 12.71 12
  81.2 12.11 12
  81.3 9.42 9
  81.4 5.59 5
  81.5 2.32 2
  96.5 1.87 1
  96.6 2.97 2
  96.7 4.62 4
  96.8 7.01 7
  96.9 9.83 9
  97.0 12.0 11
  97.1 12.49 12
  97.2 10.99 10
  97.3 8.0 7
  97.4 4.54 4
  97.5 1.72 1
  98.6 3.03 3
  98.7 4.13 4
  98.8 6.32 6
  98.9 9.67 9
  99.0 12.7 12
  99.1 13.04 13
  99.2 9.97 9
  99.3 5.51 5
  99.4 2.23 2
  106.5 2.01 2
  106.6 3.62 3
  106.7 5.88 5
  106.8 9.03 9
  106.9 13.07 13
  107.0 16.71 16
  107.1 17.38 17
  107.2 13.67 13
  107.3 7.43 7
  107.4 2.26 2
  108.7 0.9 0
  108.8 2.26 2
  108.9 4.71 4
  109.0 7.32 7
  109.1 8.61 8
  109.2 7.8 7
  109.3 5.4 5
  109.4 2.75 2
  120.7 1.88 1
  120.8 2.85 2
  120.9 4.6 4
  121.0 6.47 6
  121.1 6.89 6
  121.2 5.09 5
  121.3 2.26 2
  122.5 0.54 0
  122.6 1.7 1
  122.7 4.69 4
  122.8 9.42 9
  122.9 14.03 14
  123.0 15.75 15
  123.1 13.26 13
  123.2 8.24 8
  123.3 3.73 3
  124.4 1.55 1
  124.5 3.1 3
  124.6 5.37 5
  124.7 8.51 8
  124.8 12.5 12
  124.9 16.49 16
  125.0 18.96 18
  125.1 18.99 18
  125.2 16.97 16
  125.3 13.67 13
  125.4 9.38 9
  125.5 4.76 4
  125.6 1.21 1
  126.7 1.74 1
  126.8 3.76 3
  126.9 5.96 5
  127.0 7.03 7
  127.1 6.69 6
  127.2 5.85 5
  127.3 5.19 5
  127.4 4.23 4
  127.5 2.61 2
  134.7 3.54 3
  134.8 4.74 4
  134.9 6.12 6
  135.0 7.17 7
  135.1 7.71 7
  135.2 7.82 7
  135.3 7.17 7
  135.4 5.3 5
  135.5 2.68 2
  142.5 1.04 1
  142.6 2.48 2
  142.7 4.24 4
  142.8 5.71 5
  142.9 6.61 6
  143.0 6.87 6
  143.1 6.16 6
  143.2 4.33 4
  143.3 2.1 2
  144.6 1.22 1
  144.7 2.41 2
  144.8 3.67 3
  144.9 4.73 4
  145.0 5.82 5
  145.1 7.13 7
  145.2 7.78 7
  145.3 6.53 6
  145.4 3.62 3
  146.8 4.26 4
  146.9 5.65 5
  147.0 6.68 6
  147.1 7.56 7
  147.2 8.49 8
  147.3 8.37 8
  147.4 6.11 6
  147.5 2.68 2
  158.6 0.94 0
  158.7 1.89 1
  158.8 4.09 4
  158.9 7.46 7
  159.0 10.36 10
  159.1 10.66 10
  159.2 8.0 7
  159.3 4.25 4
  159.4 1.48 1
  164.3 1.46 1
  164.4 3.65 3
  164.5 9.2 9
  164.6 18.45 18
  164.7 31.17 31
  164.8 47.9 47
  164.9 68.36 68
  165.0 87.83 87
  165.1 99.24 99
  165.2 100.0 99
  165.3 92.22 92
  165.4 76.32 76
  165.5 51.57 51
  165.6 23.67 23
  165.7 3.82 3
  172.6 1.66 1
  172.7 3.97 3
  172.8 7.38 7
  172.9 11.27 11
  173.0 14.61 14
  173.1 16.28 16
  173.2 15.49 15
  173.3 12.19 12
  173.4 7.54 7
  173.5 3.06 3
  174.6 0.78 0
  174.7 2.95 2
  174.8 6.07 6
  174.9 8.43 8
  175.0 8.65 8
  175.1 7.04 7
  175.2 5.0 4
  175.3 3.44 3
  176.5 1.5 1
  176.6 3.08 3
  176.7 4.88 4
  176.8 5.9 5
  176.9 5.37 5
  177.0 3.63 3
  178.8 1.61 1
  178.9 3.06 3
  179.0 4.43 4
  179.1 5.16 5
  179.2 5.12 5
  179.3 4.37 4
  179.4 3.07 3
  186.5 0.6 0
  186.6 1.71 1
  186.7 4.1 4
  186.8 7.43 7
  186.9 10.15 10
  187.0 10.61 10
  187.1 8.65 8
  187.2 5.61 5
  187.3 2.95 2
  190.7 2.37 2
  190.8 3.63 3
  190.9 4.96 4
  191.0 6.54 6
  191.1 7.98 7
  191.2 8.06 8
  191.3 6.07 6
  191.4 3.02 3
  194.6 1.08 1
  194.7 2.35 2
  194.8 3.81 3
  194.9 4.6 4
  195.0 4.09 4
  195.1 2.8 2
  195.2 1.91 1
  195.3 1.89 1
  195.4 2.06 2
  195.5 1.67 1
  195.6 0.87 0
  195.7 0.3 0
  195.8 0.19 0
  195.9 0.29 0
  196.0 0.34 0
  196.1 0.31 0
  196.2 0.26 0
  196.3 0.24 0
  196.4 0.27 0
  196.5 0.4 0
  196.6 0.78 0
  196.7 1.53 1
  196.8 2.59 2
  196.9 3.58 3
  197.0 4.02 4
  197.1 3.62 3
  197.2 2.63 2
  197.3 1.55 1
  197.4 0.78 0
  197.5 0.38 0
  197.6 0.25 0
  197.7 0.26 0
  197.8 0.33 0
  197.9 0.36 0
  198.0 0.33 0
  198.1 0.28 0
  198.2 0.28 0
  198.3 0.36 0
  198.4 0.51 0
  198.5 0.69 0
  198.6 0.91 0
  198.7 1.28 1
  198.8 1.75 1
  198.9 2.09 2
  199.0 2.12 2
  199.1 1.97 1
  199.2 1.72 1
  199.3 1.3 1
  199.4 0.74 0
  199.5 0.33 0
  199.6 0.23 0
  199.7 0.3 0
  199.8 0.34 0
  199.9 0.33 0
  200.0 0.3 0
  200.1 0.29 0
  200.2 0.3 0
  200.3 0.3 0
  200.4 0.33 0
  200.5 0.44 0
  200.6 0.64 0
  200.7 0.87 0
  200.8 1.27 1
  200.9 1.92 1
  201.0 2.68 2
  201.1 3.12 3
  201.2 2.85 2
  201.3 1.97 1
  201.4 0.98 0
  201.5 0.44 0
  201.6 0.23 0
  201.7 0.27 0
  201.8 0.31 0
  201.9 0.3 0
  202.0 0.28 0
  202.1 0.29 0
  202.2 0.3 0
  202.3 0.3 0
  202.4 0.32 0
  202.5 0.45 0
  202.6 0.73 0
  202.7 1.16 1
  202.8 1.79 1
  202.9 2.64 2
  203.0 3.36 3
  203.1 3.41 3
  203.2 2.63 2
  203.3 1.54 1
  203.4 0.77 0
  203.5 0.36 0
  203.6 0.27 0
  203.7 0.28 0
  203.8 0.29 0
  203.9 0.28 0
  204.0 0.28 0
  204.1 0.29 0
  204.2 0.32 0
  204.3 0.4 0
  204.4 0.6 0
  204.5 0.91 0
  204.6 1.24 1
  204.7 1.5 1
  204.8 1.84 1
  204.9 2.55 2
  205.0 3.5 3
  205.1 3.99 3
  205.2 3.48 3
  205.3 2.39 2
  205.4 1.59 1
  205.5 1.33 1
  205.6 1.16 1
  205.7 0.74 0
  205.8 0.34 0
  205.9 0.2 0
  206.0 0.26 0
  206.1 0.34 0
  206.2 0.36 0
  206.3 0.33 0
  206.4 0.34 0
  206.5 0.54 0
  206.6 0.98 0
  206.7 1.43 1
  206.8 1.65 1
  206.9 1.65 1
  207.0 1.7 1
  207.1 1.92 1
  207.2 2.11 2
  207.3 1.91 1
  207.4 1.32 1
  207.5 0.66 0
  207.6 0.27 0
  207.7 0.19 0
  207.8 0.26 0
  207.9 0.32 0
  208.0 0.36 0
  208.1 0.35 0
  208.2 0.31 0
  208.3 0.22 0
  208.4 0.13 0
  208.5 0.14 0
  208.6 0.38 0
  208.7 1.32 1
  208.8 3.37 3
  208.9 6.14 6
  209.0 8.43 8
  209.1 8.99 8
  209.2 7.58 7
  209.3 5.08 5
  209.4 2.62 2
  214.6 1.14 1
  214.7 2.53 2
  214.8 3.97 3
  214.9 4.43 4
  215.0 3.64 3
  224.7 2.02 2
  224.8 3.25 3
  224.9 4.23 4
  225.0 4.88 4
  225.1 5.37 5
  225.2 5.37 5
  225.3 4.29 4
  225.4 2.35 2
  226.7 1.12 1
  226.8 2.97 2
  226.9 5.22 5
  227.0 6.63 6
  227.1 6.4 6
  227.2 4.77 4
  227.3 2.68 2
  230.7 2.21 2
  230.8 3.31 3
  230.9 4.28 4
  231.0 4.85 4
  231.1 5.09 5
  231.2 5.04 5
  231.3 4.38 4
  231.4 2.94 2
  238.7 1.29 1
  238.8 2.54 2
  238.9 4.12 4
  239.0 5.22 5
  239.1 5.05 5
  239.2 3.67 3
  246.8 2.39 2
  246.9 3.82 3
  247.0 5.44 5
  247.1 6.33 6
  247.2 5.71 5
  247.3 3.9 3
  248.5 0.66 0
  248.6 1.64 1
  248.7 4.16 4
  248.8 7.62 7
  248.9 10.53 10
  249.0 11.76 11
  249.1 11.7 11
  249.2 11.29 11
  249.3 10.37 10
  249.4 8.07 8
  249.5 4.58 4
  249.6 1.52 1
  264.6 1.77 1
  264.7 3.05 3
  264.8 4.33 4
  264.9 5.51 5
  265.0 6.71 6
  265.1 7.74 7
  265.2 7.87 7
  265.3 6.51 6
  265.4 4.08 4
  265.5 1.71 1
  266.8 1.51 1
  266.9 2.66 2
  267.0 4.03 4
  267.1 5.01 5
  267.2 4.81 4
  267.3 3.33 3
  282.7 2.53 2
  282.8 4.35 4
  282.9 7.03 7
  283.0 10.58 10
  283.1 15.0 14
  283.2 19.02 19
  283.3 19.72 19
  283.4 15.21 15
  283.5 7.65 7
  283.6 1.65 1
  284.9 1.01 1
  285.0 2.27 2
  285.1 4.13 4
  285.2 5.6 5
  285.3 5.5 5
  285.4 3.77 3
  285.5 1.6 1
  300.6 1.12 1
  300.7 3.82 3
  300.8 7.86 7
  300.9 11.35 11
  301.0 12.67 12
  301.1 12.76 12
  301.2 13.66 13
  301.3 14.65 14
  301.4 12.72 12
  301.5 7.39 7
  301.6 1.93 1
  302.7 1.22 1
  302.8 3.32 3
  302.9 6.17 6
  303.0 8.82 8
  303.1 10.69 10
  303.2 11.33 11
  303.3 10.03 10
  303.4 6.75 6
  303.5 2.99 2
  310.7 1.72 1
  310.8 2.95 2
  310.9 4.26 4
  311.0 4.82 4
  311.1 4.26 4
  311.2 3.12 3
  311.3 2.17 2
  311.4 1.68 1
  311.5 0.98 0
  311.6 0.44 0
  311.7 0.25 0
  311.8 0.26 0
  311.9 0.28 0
  312.0 0.26 0
  312.1 0.24 0
  312.2 0.23 0
  312.3 0.25 0
  312.4 0.34 0
  312.5 0.73 0
  312.6 1.59 1
  312.7 2.62 2
  312.8 3.89 3
  312.9 5.51 5
  313.0 7.18 7
  313.1 7.84 7
  313.2 6.77 6
  313.3 4.57 4
  313.4 2.44 2
  318.8 2.55 2
  318.9 4.23 4
  319.0 5.82 5
  319.1 7.16 7
  319.2 8.06 8
  319.3 7.74 7
  319.4 5.67 5
  319.5 2.7 2
  330.5 0.64 0
  330.6 1.89 1
  330.7 3.87 3
  330.8 5.76 5
  330.9 6.7 6
  331.0 7.03 7
  331.1 7.83 7
  331.2 8.87 8
  331.3 8.4 8
  331.4 5.65 5
  331.5 2.23 2
  352.8 2.3 2
  352.9 4.33 4
  353.0 7.69 7
  353.1 10.5 10
  353.2 10.78 10
  353.3 8.43 8
  353.4 5.05 5
  353.5 2.32 2
  370.3 1.78 1
  370.4 3.66 3
  370.5 6.32 6
  370.6 9.62 9
  370.7 14.94 14
  370.8 24.62 24
  370.9 39.01 38
  371.0 53.88 53
  371.1 63.34 63
  371.2 64.6 64
  371.3 58.15 58
  371.4 45.11 45
  371.5 27.75 27
  371.6 11.23 11
  371.7 1.41 1
  390.9 3.12 3
  391.0 4.04 4
  391.1 5.17 5
  391.2 6.34 6
  391.3 6.76 6
  391.4 5.69 5
  391.5 3.4 3
  408.6 1.57 1
  408.7 2.68 2
  408.8 3.77 3
  408.9 4.76 4
  409.0 5.45 5
  409.1 5.58 5
  409.2 5.38 5
  409.3 5.49 5
  409.4 5.87 5
  409.5 5.52 5
  409.6 3.82 3
  409.7 1.63 1
  426.6 1.13 1
  426.7 2.47 2
  426.8 5.48 5
  426.9 10.92 10
  427.0 18.02 18
  427.1 24.15 24
  427.2 26.37 26
  427.3 23.34 23
  427.4 16.21 16
  427.5 8.11 8
  427.6 2.27 2
  444.6 1.19 1
  444.7 3.36 3
  444.8 7.5 7
  444.9 13.87 13
  445.0 21.62 21
  445.1 28.58 28
  445.2 31.84 31
  445.3 29.6 29
  445.4 22.63 22
  445.5 13.73 13
  445.6 5.94 5
  445.7 1.26 1
//