ACCESSION: MSBNK-RIKEN_NPDepo-NGA02090
RECORD_TITLE: Poststerone; 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, 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$SPLASH: splash10-02t9-0796000000-7c3bca2295f49b9208b5
PK$NUM_PEAK: 487
PK$PEAK: m/z int. rel.int.
  84.6 2.46 2
  84.7 3.74 3
  84.8 6.75 6
  84.9 11.23 11
  85.0 15.05 15
  85.1 15.83 15
  85.2 13.29 13
  85.3 9.26 9
  85.4 5.47 5
  85.5 2.52 2
  92.7 0.99 0
  92.8 2.36 2
  92.9 4.12 4
  93.0 5.47 5
  93.1 5.58 5
  93.2 4.47 4
  93.3 2.96 2
  106.6 1.53 1
  106.7 3.0 2
  106.8 4.48 4
  106.9 5.31 5
  107.0 5.38 5
  107.1 5.1 5
  107.2 4.68 4
  107.3 3.76 3
  107.4 2.23 2
  120.7 2.42 2
  120.8 3.85 3
  120.9 5.13 5
  121.0 5.7 5
  121.1 5.35 5
  121.2 4.28 4
  121.3 2.82 2
  130.7 2.24 2
  130.8 3.84 3
  130.9 5.69 5
  131.0 7.31 7
  131.1 8.22 8
  131.2 7.88 7
  131.3 6.08 6
  131.4 3.42 3
  132.5 1.36 1
  132.6 3.74 3
  132.7 6.69 6
  132.8 8.71 8
  132.9 9.11 9
  133.0 8.42 8
  133.1 7.2 7
  133.2 5.43 5
  133.3 3.29 3
  134.7 1.6 1
  134.8 2.98 2
  134.9 4.2 4
  135.0 4.72 4
  135.1 4.32 4
  135.2 3.24 3
  135.3 2.06 2
  135.4 1.21 1
  135.5 0.71 0
  135.6 0.38 0
  135.7 0.19 0
  135.8 0.15 0
  135.9 0.18 0
  136.0 0.21 0
  136.1 0.22 0
  136.2 0.24 0
  136.3 0.28 0
  136.4 0.43 0
  136.5 0.75 0
  136.6 1.37 1
  136.7 2.21 2
  136.8 3.25 3
  136.9 4.4 4
  137.0 5.19 5
  137.1 4.93 4
  137.2 3.49 3
  144.7 2.14 2
  144.8 3.68 3
  144.9 6.14 6
  145.0 8.38 8
  145.1 9.07 9
  145.2 8.0 7
  145.3 5.96 5
  145.4 3.72 3
  146.4 0.72 0
  146.5 1.96 1
  146.6 4.33 4
  146.7 7.34 7
  146.8 9.76 9
  146.9 11.11 11
  147.0 12.09 12
  147.1 13.55 13
  147.2 15.25 15
  147.3 15.82 15
  147.4 13.67 13
  147.5 8.74 8
  147.6 3.28 3
  148.7 1.3 1
  148.8 3.03 3
  148.9 4.9 4
  149.0 5.97 5
  149.1 5.67 5
  149.2 4.33 4
  149.3 2.74 2
  154.6 1.91 1
  154.7 3.26 3
  154.8 4.42 4
  154.9 5.05 5
  155.0 5.36 5
  155.1 5.61 5
  155.2 5.42 5
  155.3 4.19 4
  155.4 2.2 2
  156.6 1.36 1
  156.7 2.77 2
  156.8 4.26 4
  156.9 5.3 5
  157.0 5.62 5
  157.1 5.58 5
  157.2 5.67 5
  157.3 5.76 5
  157.4 5.12 5
  157.5 3.49 3
  158.4 0.86 0
  158.5 2.25 2
  158.6 4.0 3
  158.7 6.4 6
  158.8 10.04 10
  158.9 14.07 14
  159.0 16.31 16
  159.1 16.02 16
  159.2 14.69 14
  159.3 13.3 13
  159.4 10.86 10
  159.5 6.7 6
  159.6 2.38 2
  161.0 4.89 4
  161.1 7.77 7
  161.2 11.61 11
  161.3 13.29 13
  161.4 10.94 10
  161.5 5.97 5
  161.6 1.56 1
  166.6 1.38 1
  166.7 2.59 2
  166.8 5.42 5
  166.9 10.03 10
  167.0 14.75 14
  167.1 17.51 17
  167.2 17.57 17
  167.3 15.37 15
  167.4 11.46 11
  167.5 6.66 6
  167.6 2.42 2
  168.7 1.22 1
  168.8 2.58 2
  168.9 4.47 4
  169.0 6.41 6
  169.1 8.08 8
  169.2 9.04 9
  169.3 8.43 8
  169.4 5.98 5
  169.5 2.89 2
  170.6 1.26 1
  170.7 3.19 3
  170.8 6.17 6
  170.9 9.17 9
  171.0 10.92 10
  171.1 11.08 11
  171.2 10.62 10
  171.3 10.32 10
  171.4 9.45 9
  171.5 6.86 6
  171.6 3.18 3
  172.4 1.2 1
  172.5 2.82 2
  172.6 5.05 5
  172.7 8.36 8
  172.8 14.17 14
  172.9 22.82 22
  173.0 32.02 31
  173.1 38.3 38
  173.2 39.26 39
  173.3 34.09 34
  173.4 23.59 23
  173.5 11.22 11
  173.6 1.99 1
  174.6 2.0 1
  174.7 3.37 3
  174.8 5.25 5
  174.9 6.71 6
  175.0 6.97 6
  175.1 6.34 6
  175.2 5.81 5
  175.3 5.68 5
  175.4 5.12 5
  175.5 3.46 3
  184.6 1.07 1
  184.7 2.79 2
  184.8 4.77 4
  184.9 5.94 5
  185.0 5.85 5
  185.1 5.08 5
  185.2 4.37 4
  185.3 3.86 3
  185.4 3.16 3
  185.5 2.12 2
  185.6 1.02 1
  185.7 0.3 0
  185.8 0.11 0
  185.9 0.17 0
  186.0 0.24 0
  186.1 0.2 0
  186.2 0.08 0
  186.3 0.13 0
  186.4 0.47 0
  186.5 1.59 1
  186.6 4.49 4
  186.7 9.56 9
  186.8 17.05 17
  186.9 26.41 26
  187.0 35.71 35
  187.1 42.53 42
  187.2 45.48 45
  187.3 43.61 43
  187.4 35.47 35
  187.5 21.69 21
  187.6 7.52 7
  187.7 0.43 0
  188.7 2.1 2
  188.8 4.3 4
  188.9 6.44 6
  189.0 7.2 7
  189.1 6.6 6
  189.2 5.71 5
  189.3 5.1 5
  189.4 4.31 4
  189.5 2.89 2
  190.7 1.53 1
  190.8 3.33 3
  190.9 6.1 6
  191.0 8.81 8
  191.1 10.46 10
  191.2 10.93 10
  191.3 10.18 10
  191.4 7.8 7
  191.5 4.2 4
  196.5 1.56 1
  196.6 3.18 3
  196.7 5.36 5
  196.8 8.03 8
  196.9 10.67 10
  197.0 12.55 12
  197.1 13.42 13
  197.2 13.45 13
  197.3 12.53 12
  197.4 10.06 10
  197.5 6.2 6
  197.6 2.46 2
  202.8 1.43 1
  202.9 2.91 2
  203.0 4.26 4
  203.1 4.58 4
  203.2 3.72 3
  204.8 2.46 2
  204.9 5.14 5
  205.0 9.18 9
  205.1 12.64 12
  205.2 13.61 13
  205.3 11.55 11
  205.4 7.49 7
  205.5 3.32 3
  214.4 0.33 0
  214.5 3.76 3
  214.6 10.12 10
  214.7 20.63 20
  214.8 37.15 37
  214.9 57.84 57
  215.0 76.5 76
  215.1 89.02 88
  215.2 96.48 96
  215.3 98.11 98
  215.4 87.44 87
  215.5 61.56 61
  215.6 29.55 29
  215.7 6.17 6
  215.8 0.0 0
  224.8 1.77 1
  224.9 3.67 3
  225.0 6.73 6
  225.1 10.01 9
  225.2 11.9 11
  225.3 11.39 11
  225.4 8.77 8
  225.5 5.25 5
  225.6 2.21 2
  226.8 2.25 2
  226.9 3.53 3
  227.0 5.02 5
  227.1 6.89 6
  227.2 8.59 8
  227.3 8.63 8
  227.4 6.32 6
  227.5 2.97 2
  232.3 0.43 0
  232.4 1.75 1
  232.5 4.16 4
  232.6 7.71 7
  232.7 12.81 12
  232.8 20.08 20
  232.9 29.74 29
  233.0 40.72 40
  233.1 50.43 50
  233.2 55.97 55
  233.3 55.05 54
  233.4 46.14 46
  233.5 30.24 30
  233.6 12.87 12
  233.7 1.41 1
  238.7 2.03 2
  238.8 3.43 3
  238.9 5.56 5
  239.0 8.27 8
  239.1 10.89 10
  239.2 12.59 12
  239.3 12.74 12
  239.4 10.93 10
  239.5 7.28 7
  239.6 3.06 3
  248.7 2.22 2
  248.8 3.93 3
  248.9 5.48 5
  249.0 6.55 6
  249.1 7.56 7
  249.2 8.96 8
  249.3 9.99 9
  249.4 9.11 9
  249.5 5.97 5
  249.6 2.26 2
  256.8 1.7 1
  256.9 2.98 2
  257.0 5.33 5
  257.1 8.0 7
  257.2 9.62 9
  257.3 9.14 9
  257.4 6.64 6
  257.5 3.33 3
  264.8 2.05 2
  264.9 3.06 3
  265.0 3.94 3
  265.1 5.08 5
  265.2 6.22 6
  265.3 6.18 6
  265.4 4.42 4
  265.5 2.01 2
  266.5 1.36 1
  266.6 3.98 3
  266.7 7.87 7
  266.8 12.74 12
  266.9 19.14 19
  267.0 28.0 27
  267.1 38.34 38
  267.2 46.03 45
  267.3 46.26 46
  267.4 37.58 37
  267.5 23.49 23
  267.6 10.07 10
  267.7 1.86 1
  268.7 1.31 1
  268.8 2.62 2
  268.9 3.68 3
  269.0 4.1 4
  269.1 4.06 4
  269.2 4.04 4
  269.3 4.02 4
  269.4 3.52 3
  280.8 1.71 1
  280.9 3.33 3
  281.0 6.71 6
  281.1 10.74 10
  281.2 13.31 13
  281.3 12.81 12
  281.4 9.33 9
  281.5 4.71 4
  281.6 1.15 1
  284.5 1.47 1
  284.6 2.35 2
  284.7 4.16 4
  284.8 8.52 8
  284.9 15.57 15
  285.0 23.02 22
  285.1 28.73 28
  285.2 32.49 32
  285.3 33.77 33
  285.4 30.14 30
  285.5 20.64 20
  285.6 9.07 9
  285.7 1.04 1
  286.7 0.76 0
  286.8 2.97 2
  286.9 5.77 5
  287.0 7.44 7
  287.1 7.08 7
  287.2 5.62 5
  287.3 4.51 4
  287.4 3.85 3
  287.5 2.82 2
  290.7 1.09 1
  290.8 2.7 2
  290.9 5.61 5
  291.0 9.05 9
  291.1 12.31 12
  291.2 14.59 14
  291.3 14.58 14
  291.4 11.43 11
  291.5 6.35 6
  291.6 1.94 1
  298.9 1.59 1
  299.0 3.59 3
  299.1 5.21 5
  299.2 5.39 5
  299.3 4.22 4
  299.4 2.62 2
  302.8 2.3 2
  302.9 4.38 4
  303.0 7.21 7
  303.1 9.47 9
  303.2 9.74 9
  303.3 7.9 7
  303.4 5.23 5
  303.5 3.04 3
  308.5 0.14 0
  308.6 1.18 1
  308.7 4.42 4
  308.8 9.71 9
  308.9 16.67 16
  309.0 24.64 24
  309.1 32.19 32
  309.2 37.02 36
  309.3 37.07 37
  309.4 31.71 31
  309.5 22.06 22
  309.6 11.13 11
  309.7 2.82 2
  326.4 1.83 1
  326.5 3.0 2
  326.6 3.58 3
  326.7 5.0 4
  326.8 10.17 10
  326.9 20.63 20
  327.0 34.94 34
  327.1 49.57 49
  327.2 60.03 59
  327.3 61.74 61
  327.4 52.28 52
  327.5 34.36 34
  327.6 15.51 15
  327.7 2.98 2
  344.4 1.34 1
  344.5 3.29 3
  344.6 5.7 5
  344.7 9.29 9
  344.8 15.75 15
  344.9 25.99 25
  345.0 38.72 38
  345.1 51.37 51
  345.2 61.69 61
  345.3 66.31 66
  345.4 60.14 60
  345.5 41.65 41
  345.6 18.25 18
  345.7 1.66 1
  362.4 0.34 0
  362.5 3.07 3
  362.6 7.96 7
  362.7 13.57 13
  362.8 21.79 21
  362.9 36.23 36
  363.0 56.92 56
  363.1 78.35 78
  363.2 94.02 93
  363.3 100.0 99
  363.4 93.31 93
  363.5 72.02 71
  363.6 40.82 40
  363.7 12.27 12
  363.8 0.13 0
//