ACCESSION: MSBNK-RIKEN_NPDepo-NGA02089
RECORD_TITLE: Poststerone; 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, Pregnanes

CH$NAME: Poststerone
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₁H₃₀O₅
CH$EXACT_MASS: 362.4703
CH$SMILES: CC(=O)C1CC[C@@]2(O)C3=CC(=O)C4CC(O)C(O)C[C@]4(C)C3CC[C@]12C
CH$IUPAC: InChI=1S/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3/t12?,13?,15?,17?,18?,19-,20-,21-/m1/s1
CH$LINK: CAS 10162-99-9
CH$LINK: CHEMSPIDER 390412 4478702
CH$LINK: INCHIKEY VNLQNGYIXVTQRR-BLMSIPRSSA-N

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$SPLASH: splash10-00xr-0930000000-0e4e4e4029501a6d494f
PK$NUM_PEAK: 587
PK$PEAK: m/z int. rel.int.
  80.4 1.55 1
  80.5 3.05 3
  80.6 4.46 4
  80.7 5.71 5
  80.8 7.6 7
  80.9 10.29 10
  81.0 12.02 12
  81.1 11.13 11
  81.2 8.59 8
  81.3 6.68 6
  81.4 5.71 5
  81.5 4.24 4
  81.6 1.98 1
  84.5 0.99 0
  84.6 3.02 3
  84.7 5.83 5
  84.8 8.7 8
  84.9 10.92 10
  85.0 12.19 12
  85.1 12.82 12
  85.2 13.01 12
  85.3 12.0 11
  85.4 8.9 8
  85.5 4.48 4
  92.4 1.22 1
  92.5 2.9 2
  92.6 4.48 4
  92.7 6.08 6
  92.8 8.51 8
  92.9 11.64 11
  93.0 14.13 14
  93.1 14.66 14
  93.2 12.74 12
  93.3 8.77 8
  93.4 4.18 4
  94.6 1.51 1
  94.7 3.33 3
  94.8 5.91 5
  94.9 8.35 8
  95.0 9.79 9
  95.1 10.07 10
  95.2 9.35 9
  95.3 7.6 7
  95.4 5.01 5
  95.5 2.35 2
  104.6 2.75 2
  104.7 4.54 4
  104.8 7.52 7
  104.9 11.33 11
  105.0 14.54 14
  105.1 15.42 15
  105.2 13.52 13
  105.3 9.91 9
  105.4 6.06 6
  105.5 2.94 2
  106.4 1.74 1
  106.5 3.06 3
  106.6 5.18 5
  106.7 8.54 8
  106.8 13.15 13
  106.9 17.88 17
  107.0 21.13 21
  107.1 21.91 21
  107.2 20.18 20
  107.3 16.17 16
  107.4 10.41 10
  107.5 4.45 4
  118.5 1.33 1
  118.6 3.43 3
  118.7 6.4 6
  118.8 9.48 9
  118.9 11.72 11
  119.0 12.79 12
  119.1 13.36 13
  119.2 13.85 13
  119.3 13.25 13
  119.4 10.21 10
  119.5 5.4 5
  119.6 1.39 1
  120.6 2.56 2
  120.7 4.33 4
  120.8 6.45 6
  120.9 8.75 8
  121.0 11.06 11
  121.1 12.62 12
  121.2 12.48 12
  121.3 10.61 10
  121.4 7.9 7
  121.5 5.07 5
  121.6 2.54 2
  122.7 2.34 2
  122.8 3.85 3
  122.9 6.24 6
  123.0 8.11 8
  123.1 8.48 8
  123.2 7.91 7
  123.3 7.02 7
  123.4 5.39 5
  123.5 2.95 2
  124.7 2.31 2
  124.8 3.93 3
  124.9 6.82 6
  125.0 10.92 10
  125.1 14.53 14
  125.2 15.11 15
  125.3 11.86 11
  125.4 6.81 6
  125.5 2.68 2
  130.5 1.71 1
  130.6 3.15 3
  130.7 5.36 5
  130.8 9.56 9
  130.9 15.74 15
  131.0 21.09 21
  131.1 22.73 22
  131.2 20.76 20
  131.3 16.8 16
  131.4 11.51 11
  131.5 5.51 5
  131.6 0.91 0
  132.5 1.84 1
  132.6 3.81 3
  132.7 7.01 7
  132.8 11.68 11
  132.9 17.39 17
  133.0 22.29 22
  133.1 24.2 24
  133.2 22.64 22
  133.3 18.82 18
  133.4 13.8 13
  133.5 8.14 8
  133.6 3.21 3
  134.6 2.13 2
  134.7 3.77 3
  134.8 5.23 5
  134.9 6.3 6
  135.0 7.48 7
  135.1 9.2 9
  135.2 10.64 10
  135.3 10.08 10
  135.4 6.96 6
  135.5 2.96 2
  136.7 2.15 2
  136.8 4.53 4
  136.9 8.25 8
  137.0 12.41 12
  137.1 15.16 15
  137.2 14.74 14
  137.3 11.13 11
  137.4 6.22 6
  137.5 2.43 2
  142.5 2.11 2
  142.6 3.36 3
  142.7 5.58 5
  142.8 9.14 9
  142.9 12.86 12
  143.0 14.64 14
  143.1 14.05 14
  143.2 12.68 12
  143.3 11.27 11
  143.4 8.76 8
  143.5 4.83 4
  144.4 1.09 1
  144.5 2.5 2
  144.6 5.17 5
  144.7 8.87 8
  144.8 13.83 13
  144.9 20.39 20
  145.0 27.89 27
  145.1 34.09 34
  145.2 36.12 36
  145.3 32.12 32
  145.4 22.66 22
  145.5 11.24 11
  145.6 2.48 2
  146.6 3.0 2
  146.7 5.58 5
  146.8 12.85 12
  146.9 23.85 23
  147.0 33.14 33
  147.1 35.71 35
  147.2 31.73 31
  147.3 24.68 24
  147.4 16.82 16
  147.5 8.9 8
  147.6 2.46 2
  148.7 2.26 2
  148.8 4.5 4
  148.9 7.93 7
  149.0 10.59 10
  149.1 10.31 10
  149.2 7.35 7
  149.3 4.05 4
  150.9 2.48 2
  151.0 3.68 3
  151.1 5.36 5
  151.2 6.41 6
  151.3 5.57 5
  151.4 3.2 3
  154.7 2.72 2
  154.8 4.88 4
  154.9 7.73 7
  155.0 10.24 10
  155.1 11.79 11
  155.2 12.43 12
  155.3 11.82 11
  155.4 9.18 9
  155.5 4.94 4
  156.6 2.7 2
  156.7 4.7 4
  156.8 7.06 7
  156.9 8.6 8
  157.0 9.25 9
  157.1 10.29 10
  157.2 11.93 11
  157.3 12.04 12
  157.4 8.86 8
  157.5 3.92 3
  158.4 1.87 1
  158.5 3.16 3
  158.6 6.57 6
  158.7 12.45 12
  158.8 20.52 20
  158.9 29.39 29
  159.0 36.44 36
  159.1 39.76 39
  159.2 39.74 39
  159.3 37.03 36
  159.4 30.4 30
  159.5 19.44 19
  159.6 7.82 7
  159.7 0.89 0
  160.5 2.34 2
  160.6 3.53 3
  160.7 6.0 5
  160.8 9.77 9
  160.9 14.1 14
  161.0 17.26 17
  161.1 17.8 17
  161.2 16.22 16
  161.3 14.3 14
  161.4 12.48 12
  161.5 9.45 9
  161.6 4.93 4
  161.7 0.97 0
  166.6 1.92 1
  166.7 4.03 4
  166.8 6.94 6
  166.9 10.6 10
  167.0 13.97 13
  167.1 15.54 15
  167.2 14.77 14
  167.3 12.19 12
  167.4 8.4 8
  167.5 4.19 4
  168.5 1.05 1
  168.6 2.59 2
  168.7 5.97 5
  168.8 10.94 10
  168.9 16.13 16
  169.0 19.91 19
  169.1 21.57 21
  169.2 21.03 21
  169.3 17.99 17
  169.4 12.47 12
  169.5 6.03 6
  169.6 1.22 1
  170.3 1.77 1
  170.4 3.46 3
  170.5 6.25 6
  170.6 9.61 9
  170.7 13.06 13
  170.8 17.42 17
  170.9 23.5 23
  171.0 29.8 29
  171.1 33.5 33
  171.2 33.14 33
  171.3 28.62 28
  171.4 20.36 20
  171.5 10.35 10
  171.6 2.4 2
  172.4 3.11 3
  172.5 5.09 5
  172.6 10.39 10
  172.7 20.23 20
  172.8 36.71 36
  172.9 59.57 59
  173.0 82.91 82
  173.1 98.01 97
  173.2 100.0 99
  173.3 89.25 89
  173.4 68.06 67
  173.5 40.75 40
  173.6 15.53 15
  173.7 1.52 1
  174.7 1.83 1
  174.8 4.88 4
  174.9 10.06 10
  175.0 14.71 14
  175.1 15.64 15
  175.2 12.83 12
  175.3 9.26 9
  175.4 6.97 6
  175.5 5.31 5
  175.6 3.17 3
  176.7 2.14 2
  176.8 4.06 4
  176.9 6.39 6
  177.0 7.71 7
  177.1 7.25 7
  177.2 5.56 5
  177.3 3.72 3
  182.7 3.53 3
  182.8 5.37 5
  182.9 7.02 7
  183.0 8.01 8
  183.1 8.59 8
  183.2 8.68 8
  183.3 7.57 7
  183.4 5.13 5
  183.5 2.36 2
  184.7 1.95 1
  184.8 4.29 4
  184.9 7.68 7
  185.0 10.73 10
  185.1 11.94 11
  185.2 10.71 10
  185.3 7.68 7
  185.4 4.23 4
  186.4 0.22 0
  186.5 1.68 1
  186.6 5.81 5
  186.7 13.72 13
  186.8 25.53 25
  186.9 39.12 39
  187.0 50.98 50
  187.1 58.52 58
  187.2 60.45 60
  187.3 55.24 55
  187.4 41.75 41
  187.5 22.97 22
  187.6 6.43 6
  187.7 0.01 0
  188.5 2.31 2
  188.6 3.58 3
  188.7 5.87 5
  188.8 9.62 9
  188.9 14.92 14
  189.0 19.63 19
  189.1 21.38 21
  189.2 19.86 19
  189.3 16.54 16
  189.4 12.34 12
  189.5 7.38 7
  189.6 2.74 2
  190.7 1.1 1
  190.8 2.39 2
  190.9 5.06 5
  191.0 8.73 8
  191.1 11.76 11
  191.2 12.31 12
  191.3 9.95 9
  191.4 5.99 5
  191.5 2.33 2
  192.7 1.48 1
  192.8 3.53 3
  192.9 5.89 5
  193.0 7.23 7
  193.1 6.7 6
  193.2 4.68 4
  193.3 2.34 2
  194.9 2.84 2
  195.0 5.04 5
  195.1 6.93 6
  195.2 6.77 6
  195.3 4.45 4
  195.4 1.7 1
  196.5 2.84 2
  196.6 3.98 3
  196.7 5.85 5
  196.8 9.03 9
  196.9 13.45 13
  197.0 18.41 18
  197.1 22.79 22
  197.2 24.85 24
  197.3 22.68 22
  197.4 16.1 16
  197.5 7.83 7
  197.6 1.7 1
  198.7 1.96 1
  198.8 3.32 3
  198.9 4.9 4
  199.0 6.06 6
  199.1 6.65 6
  199.2 6.98 6
  199.3 7.08 7
  199.4 6.42 6
  199.5 4.63 4
  199.6 2.32 2
  204.7 3.71 3
  204.8 5.29 5
  204.9 8.44 8
  205.0 12.1 12
  205.1 14.31 14
  205.2 13.92 13
  205.3 11.25 11
  205.4 7.4 7
  205.5 3.63 3
  206.8 3.23 3
  206.9 4.27 4
  207.0 5.37 5
  207.1 6.38 6
  207.2 6.49 6
  207.3 5.0 4
  207.4 2.53 2
  208.8 1.16 1
  208.9 3.28 3
  209.0 6.03 6
  209.1 8.07 8
  209.2 8.41 8
  209.3 7.08 7
  209.4 4.75 4
  209.5 2.32 2
  210.6 1.73 1
  210.7 2.74 2
  210.8 5.04 5
  210.9 9.06 9
  211.0 13.48 13
  211.1 15.62 15
  211.2 14.22 14
  211.3 10.64 10
  211.4 6.98 6
  211.5 4.02 4
  214.4 1.32 1
  214.5 4.06 4
  214.6 9.33 9
  214.7 17.11 17
  214.8 27.51 27
  214.9 40.01 39
  215.0 52.98 52
  215.1 63.9 63
  215.2 70.02 69
  215.3 69.08 69
  215.4 59.77 59
  215.5 42.87 42
  215.6 22.73 22
  215.7 6.52 6
  215.8 0.0 0
  220.8 1.19 1
  220.9 2.84 2
  221.0 4.63 4
  221.1 5.68 5
  221.2 6.05 6
  221.3 6.34 6
  221.4 6.27 6
  221.5 4.94 4
  221.6 2.54 2
  222.8 2.64 2
  222.9 4.54 4
  223.0 6.81 6
  223.1 8.44 8
  223.2 8.79 8
  223.3 8.04 8
  223.4 6.66 6
  223.5 4.76 4
  223.6 2.51 2
  224.6 2.78 2
  224.7 4.09 4
  224.8 5.41 5
  224.9 7.2 7
  225.0 9.73 9
  225.1 12.56 12
  225.2 14.47 14
  225.3 14.03 14
  225.4 10.74 10
  225.5 5.9 5
  225.6 1.81 1
  226.6 0.83 0
  226.7 2.35 2
  226.8 4.76 4
  226.9 6.66 6
  227.0 7.18 7
  227.1 6.94 6
  227.2 6.95 6
  227.3 6.92 6
  227.4 5.87 5
  227.5 3.71 3
  232.6 1.63 1
  232.7 3.08 3
  232.8 5.6 5
  232.9 9.01 9
  233.0 11.9 11
  233.1 12.73 12
  233.2 11.87 11
  233.3 10.75 10
  233.4 9.31 9
  233.5 6.41 6
  238.6 1.85 1
  238.7 3.41 3
  238.8 5.8 5
  238.9 9.29 9
  239.0 13.26 13
  239.1 16.04 16
  239.2 16.18 16
  239.3 13.77 13
  239.4 10.02 10
  239.5 6.03 6
  239.6 2.86 2
  248.6 1.59 1
  248.7 3.53 3
  248.8 5.99 5
  248.9 7.46 7
  249.0 7.16 7
  249.1 6.27 6
  249.2 6.37 6
  249.3 7.11 7
  249.4 6.66 6
  249.5 4.36 4
  249.6 1.62 1
  250.8 1.06 1
  250.9 2.69 2
  251.0 5.16 5
  251.1 7.01 7
  251.2 6.95 6
  251.3 4.99 4
  251.4 2.43 2
  256.9 1.99 1
  257.0 3.73 3
  257.1 6.11 6
  257.2 8.0 7
  257.3 8.09 8
  257.4 6.25 6
  257.5 3.63 3
  264.8 1.42 1
  264.9 2.65 2
  265.0 4.9 4
  265.1 7.28 7
  265.2 8.11 8
  265.3 6.52 6
  265.4 3.56 3
  266.6 2.07 2
  266.7 4.34 4
  266.8 8.32 8
  266.9 14.08 14
  267.0 20.04 20
  267.1 23.93 23
  267.2 25.27 25
  267.3 24.99 24
  267.4 22.54 22
  267.5 16.36 16
  267.6 7.81 7
  267.7 1.1 1
  268.8 0.96 0
  268.9 2.79 2
  269.0 5.59 5
  269.1 7.69 7
  269.2 7.51 7
  269.3 5.18 5
  269.4 2.37 2
  284.8 2.47 2
  284.9 3.92 3
  285.0 7.14 7
  285.1 11.26 11
  285.2 13.72 13
  285.3 12.5 12
  285.4 8.21 8
  285.5 3.51 3
  286.9 3.27 3
  287.0 5.03 5
  287.1 6.98 6
  287.2 7.75 7
  287.3 6.82 6
  287.4 4.81 4
  287.5 2.67 2
  303.0 1.29 1
  303.1 3.39 3
  303.2 5.2 5
  303.3 5.08 5
  303.4 3.06 3
  308.9 2.94 2
  309.0 4.24 4
  309.1 7.22 7
  309.2 10.64 10
  309.3 12.05 12
  309.4 10.03 10
  309.5 5.66 5
  309.6 1.61 1
//