ACCESSION: MSBNK-RIKEN_NPDepo-NGA03385
RECORD_TITLE: turkesterone; 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$NAME: turkesterone
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₇H₄₄O₈
CH$EXACT_MASS: 496.6469
CH$SMILES: CC(C)(O)CC[C@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4CC(O)C(O)C[C@]4(C)C3[C@H](O)C[C@]12C
CH$IUPAC: InChI=1S/C27H44O8/c1-23(2,33)8-7-21(32)26(5,34)20-6-9-27(35)15-11-16(28)14-10-17(29)18(30)12-24(14,3)22(15)19(31)13-25(20,27)4/h11,14,17-22,29-35H,6-10,12-13H2,1-5H3/t14?,17?,18?,19-,20?,21+,22?,24+,25-,26-,27-/m1/s1
CH$LINK: CAS 41451-87-0
CH$LINK: CHEMSPIDER 142647
CH$LINK: INCHIKEY WSBAGDDNVWTLOM-ULTQMYNUSA-N
CH$LINK: PUBCHEM CID:51361782

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$SPLASH: splash10-0002-7898300000-3fa5842ae9f7a3ae4c2c
PK$NUM_PEAK: 472
PK$PEAK: m/z int. rel.int.
  68.5 5.08 5
  68.6 7.69 7
  68.7 13.76 13
  68.8 23.4 23
  68.9 33.06 33
  69.0 36.86 36
  69.1 31.98 31
  69.2 21.88 21
  69.3 12.57 12
  69.4 6.88 6
  69.5 3.9 3
  80.3 3.02 3
  80.4 4.32 4
  80.5 6.71 6
  80.6 10.87 10
  80.7 16.79 16
  80.8 22.75 22
  80.9 25.68 25
  81.0 24.18 24
  81.1 21.13 21
  81.2 20.71 20
  81.3 22.28 22
  81.4 20.63 20
  81.5 13.56 13
  81.6 5.36 5
  96.5 2.98 2
  96.6 4.72 4
  96.7 8.2 8
  96.8 13.96 13
  96.9 20.98 20
  97.0 25.99 25
  97.1 25.62 25
  97.2 20.0 19
  97.3 12.7 12
  97.4 7.43 7
  97.5 4.4 4
  98.3 0.59 0
  98.4 2.69 2
  98.5 10.94 10
  98.6 27.51 27
  98.7 50.33 50
  98.8 73.77 73
  98.9 91.99 91
  99.0 99.76 99
  99.1 92.64 92
  99.2 70.41 70
  99.3 40.51 40
  99.4 15.5 15
  99.5 2.14 2
  108.5 2.32 2
  108.6 3.86 3
  108.7 6.44 6
  108.8 8.9 8
  108.9 9.35 9
  109.0 7.21 7
  109.1 4.14 4
  122.7 2.0 1
  122.8 3.5 3
  122.9 6.31 6
  123.0 10.14 10
  123.1 13.15 13
  123.2 12.92 12
  123.3 9.23 9
  123.4 4.72 4
  124.5 3.62 3
  124.6 5.99 5
  124.7 8.19 8
  124.8 9.15 9
  124.9 9.46 9
  125.0 10.42 10
  125.1 11.6 11
  125.2 10.94 10
  125.3 7.79 7
  125.4 4.1 4
  142.7 5.65 5
  142.8 7.86 7
  142.9 12.17 12
  143.0 17.55 17
  143.1 21.18 21
  143.2 20.07 20
  143.3 14.01 13
  143.4 6.52 6
  148.7 3.04 3
  148.8 4.84 4
  148.9 7.32 7
  149.0 9.34 9
  149.1 9.78 9
  149.2 8.51 8
  149.3 6.39 6
  149.4 4.41 4
  160.6 2.11 2
  160.7 4.32 4
  160.8 9.49 9
  160.9 16.6 16
  161.0 21.53 21
  161.1 20.47 20
  161.2 14.04 14
  161.3 6.8 6
  164.5 2.26 2
  164.6 3.41 3
  164.7 8.66 8
  164.8 20.6 20
  164.9 36.99 36
  165.0 50.84 50
  165.1 55.59 55
  165.2 49.17 49
  165.3 34.25 34
  165.4 17.08 17
  165.5 4.6 4
  170.6 2.69 2
  170.7 4.66 4
  170.8 7.85 7
  170.9 11.5 11
  171.0 13.48 13
  171.1 12.09 12
  171.2 8.12 8
  171.3 4.24 4
  172.4 3.53 3
  172.5 4.99 4
  172.6 6.94 6
  172.7 8.9 8
  172.8 9.53 9
  172.9 7.85 7
  173.0 4.82 4
  176.7 3.13 3
  176.8 4.26 4
  176.9 7.08 7
  177.0 11.57 11
  177.1 14.99 14
  177.2 14.0 13
  177.3 8.82 8
  177.4 3.46 3
  184.4 1.88 1
  184.5 3.34 3
  184.6 7.52 7
  184.7 13.64 13
  184.8 18.34 18
  184.9 18.53 18
  185.0 14.48 14
  185.1 9.28 9
  185.2 5.65 5
  186.7 2.27 2
  186.8 3.87 3
  186.9 6.69 6
  187.0 10.04 10
  187.1 12.98 12
  187.2 14.11 14
  187.3 12.1 12
  187.4 7.58 7
  187.5 3.31 3
  188.4 3.15 3
  188.5 5.16 5
  188.6 8.18 8
  188.7 14.67 14
  188.8 25.88 25
  188.9 37.05 37
  189.0 39.79 39
  189.1 31.08 31
  189.2 16.97 16
  189.3 6.0 5
  196.6 3.67 3
  196.7 5.14 5
  196.8 6.62 6
  196.9 7.12 7
  197.0 6.12 6
  197.1 4.23 4
  206.8 2.6 2
  206.9 4.75 4
  207.0 7.67 7
  207.1 9.28 9
  207.2 8.22 8
  207.3 5.36 5
  212.4 2.25 2
  212.5 4.21 4
  212.6 7.96 7
  212.7 12.46 12
  212.8 15.18 15
  212.9 14.22 14
  213.0 10.32 10
  213.1 6.08 6
  220.7 2.67 2
  220.8 4.09 4
  220.9 7.41 7
  221.0 11.44 11
  221.1 12.75 12
  221.2 9.71 9
  221.3 4.91 4
  222.7 1.72 1
  222.8 3.95 3
  222.9 9.22 9
  223.0 15.29 15
  223.1 17.33 17
  223.2 13.21 13
  223.3 6.37 6
  226.9 3.17 3
  227.0 5.48 5
  227.1 8.45 8
  227.2 10.15 10
  227.3 8.93 8
  227.4 5.53 5
  228.2 3.63 3
  228.3 5.26 5
  228.4 6.97 6
  228.5 8.61 8
  228.6 9.7 9
  228.7 9.25 9
  230.4 2.95 2
  230.5 4.91 4
  230.6 7.21 7
  230.7 8.33 8
  230.8 7.33 7
  230.9 5.26 5
  231.0 4.62 4
  231.1 6.87 6
  231.2 10.35 10
  231.3 11.71 11
  231.4 9.53 9
  231.5 5.61 5
  236.6 2.57 2
  236.7 6.13 6
  236.8 11.91 11
  236.9 16.89 16
  237.0 17.46 17
  237.1 13.73 13
  237.2 9.34 9
  237.3 6.93 6
  238.9 2.88 2
  239.0 4.75 4
  239.1 7.5 7
  239.2 9.29 9
  239.3 8.35 8
  239.4 5.25 5
  245.0 3.25 3
  245.1 4.8 4
  245.2 6.35 6
  245.3 6.84 6
  245.4 5.74 5
  252.4 3.01 3
  252.5 5.04 5
  252.6 7.74 7
  252.7 9.57 9
  252.8 9.54 9
  252.9 7.94 7
  253.0 5.87 5
  254.5 2.03 2
  254.6 3.45 3
  254.7 6.43 6
  254.8 10.48 10
  254.9 13.4 13
  255.0 13.19 13
  255.1 10.45 10
  255.2 7.43 7
  255.3 5.35 5
  258.6 3.75 3
  258.7 5.76 5
  258.8 8.03 8
  258.9 8.92 8
  259.0 7.55 7
  259.1 4.94 4
  264.6 3.01 3
  264.7 5.92 5
  264.8 10.19 10
  264.9 13.23 13
  265.0 12.66 12
  265.1 9.03 9
  265.2 5.07 5
  268.6 2.98 2
  268.7 4.31 4
  268.8 5.8 5
  268.9 7.69 7
  269.0 9.56 9
  269.1 9.79 9
  269.2 7.56 7
  269.3 4.48 4
  272.5 2.47 2
  272.6 6.59 6
  272.7 13.82 13
  272.8 20.24 20
  272.9 20.61 20
  273.0 14.37 14
  273.1 6.55 6
  273.2 2.03 2
  278.7 2.74 2
  278.8 5.04 5
  278.9 7.99 7
  279.0 9.4 9
  279.1 7.93 7
  279.2 4.73 4
  280.5 4.11 4
  280.6 7.67 7
  280.7 12.73 12
  280.8 16.95 16
  280.9 18.83 18
  281.0 18.59 18
  281.1 16.77 16
  281.2 13.42 13
  281.3 9.03 9
  281.4 5.05 5
  282.7 3.0 2
  282.8 4.77 4
  282.9 6.69 6
  283.0 7.51 7
  283.1 6.53 6
  283.2 4.44 4
  298.4 6.66 6
  298.5 9.58 9
  298.6 14.97 14
  298.7 21.78 21
  298.8 28.16 28
  298.9 32.71 32
  299.0 36.11 36
  299.1 40.11 40
  299.2 43.81 43
  299.3 42.55 42
  299.4 32.96 32
  299.5 18.25 18
  299.6 5.9 5
  308.5 3.68 3
  308.6 5.81 5
  308.7 8.58 8
  308.8 10.49 10
  308.9 10.0 9
  309.0 7.23 7
  309.1 4.0 3
  310.6 1.8 1
  310.7 3.73 3
  310.8 8.85 8
  310.9 16.82 16
  311.0 23.75 23
  311.1 24.58 24
  311.2 18.71 18
  311.3 10.91 10
  311.4 5.94 5
  316.5 2.01 2
  316.6 3.95 3
  316.7 7.2 7
  316.8 10.06 10
  316.9 11.24 11
  317.0 11.42 11
  317.1 11.48 11
  317.2 10.6 10
  317.3 7.77 7
  317.4 4.16 4
  326.8 2.07 2
  326.9 5.91 5
  327.0 18.88 18
  327.1 39.18 39
  327.2 56.04 55
  327.3 56.4 56
  327.4 38.99 38
  327.5 16.57 16
  327.6 2.4 2
  328.7 1.2 1
  328.8 3.88 3
  328.9 10.05 10
  329.0 16.48 16
  329.1 18.25 18
  329.2 14.3 14
  329.3 8.34 8
  329.4 4.22 4
  332.9 1.81 1
  333.0 3.89 3
  333.1 8.03 8
  333.2 11.81 11
  333.3 12.0 11
  333.4 8.31 8
  333.5 3.83 3
  338.8 1.39 1
  338.9 3.48 3
  339.0 8.81 8
  339.1 15.89 15
  339.2 20.08 20
  339.3 17.79 17
  339.4 10.77 10
  339.5 4.28 4
  346.4 2.62 2
  346.5 4.51 4
  346.6 7.22 7
  346.7 8.92 8
  346.8 8.08 8
  346.9 5.34 5
  350.8 3.39 3
  350.9 6.02 6
  351.0 9.59 9
  351.1 12.79 12
  351.2 15.01 14
  351.3 15.65 15
  351.4 13.48 13
  351.5 8.54 8
  351.6 3.55 3
  364.6 2.97 2
  364.7 4.4 4
  364.8 6.0 5
  364.9 6.67 6
  365.0 5.69 5
  368.7 4.26 4
  368.8 6.09 6
  368.9 8.76 8
  369.0 11.23 11
  369.1 11.65 11
  369.2 9.27 9
  369.3 5.55 5
  386.2 1.85 1
  386.3 3.37 3
  386.4 6.98 6
  386.5 13.18 13
  386.6 21.36 21
  386.7 30.51 30
  386.8 38.87 38
  386.9 44.91 44
  387.0 47.62 47
  387.1 47.7 47
  387.2 45.96 45
  387.3 41.13 41
  387.4 31.57 31
  387.5 19.19 19
  387.6 7.82 7
  387.7 1.72 1
  388.8 1.66 1
  388.9 3.2 3
  389.0 6.87 6
  389.1 12.19 12
  389.2 16.58 16
  389.3 17.08 17
  389.4 13.27 13
  389.5 7.75 7
  389.6 3.56 3
  406.4 4.48 4
  406.5 5.52 5
  406.6 7.02 7
  406.7 10.86 10
  406.8 18.75 18
  406.9 28.67 28
  407.0 34.93 34
  407.1 34.14 34
  407.2 28.82 28
  407.3 22.67 22
  407.4 16.11 16
  407.5 8.57 8
  407.6 2.69 2
  424.3 2.71 2
  424.4 4.29 4
  424.5 6.99 6
  424.6 10.59 10
  424.7 14.97 14
  424.8 20.04 20
  424.9 24.74 24
  425.0 26.85 26
  425.1 24.72 24
  425.2 19.12 19
  425.3 12.66 12
  425.4 7.54 7
  425.5 4.39 4
  442.5 2.63 2
  442.6 4.89 4
  442.7 8.29 8
  442.8 12.93 12
  442.9 19.26 19
  443.0 25.62 25
  443.1 27.3 27
  443.2 21.31 21
  443.3 11.13 11
  443.4 3.39 3
  460.8 2.21 2
  460.9 3.69 3
  461.0 6.91 6
  461.1 11.27 11
  461.2 14.85 14
  461.3 15.63 15
  461.4 12.9 12
  461.5 7.99 7
  461.6 3.52 3
//