ACCESSION: MSBNK-RIKEN_NPDepo-CB000380
RECORD_TITLE: 3-O-Acetyldiosgenin; LC-ESI-QQQ; MS; [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$NAME: 3-O-Acetyldiosgenin
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₉H₄₄O₄
CH$EXACT_MASS: 456.6716
CH$SMILES: CC(=O)OC1CC[C@@]2(C)C(=CCC3C4CC5O[C@]6(CCC(C)CO6)C(C)C5[C@@]4(C)CCC32)C1
CH$IUPAC: InChI=1S/C29H44O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26H,7-16H2,1-5H3/t17?,18?,21?,22?,23?,24?,25?,26?,27-,28-,29+/m0/s1
CH$LINK: CHEMSPIDER 17460031
CH$LINK: INCHIKEY CZCROZIJKBXZDP-YYQHPOQZSA-N

AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0424900000-71082aea7b6177810393
PK$NUM_PEAK: 475
PK$PEAK: m/z int. rel.int.
  100.0000 7157.0122 123
  101.6000 7896.9053 136
  101.7000 7128.5581 122
  101.9000 9504.7363 164
  102.8000 2006.2412 33
  103.2000 2105.8413 35
  103.4000 1963.5546 33
  105.7000 1650.5243 27
  106.8000 3130.3047 53
  107.0000 1280.5790 21
  107.4000 1380.1802 23
  108.2000 1351.7222 22
  108.9000 1764.3535 29
  109.1000 3542.9365 60
  111.3000 1622.0668 27
  112.1000 1380.1802 23
  113.3000 1693.2101 28
  113.4000 4339.7407 74
  113.9000 2305.0398 39
  114.0000 2646.5225 45
  114.2000 4538.9370 77
  114.7000 3215.6763 54
  115.0000 2674.9856 45
  115.1000 1849.7240 31
  116.4000 1309.0364 21
  116.5000 1721.6680 28
  116.6000 2034.6982 34
  118.1000 2305.0425 39
  119.1000 1892.4119 31
  119.9000 1479.7804 24
  120.8000 2006.2412 33
  121.0000 1593.6096 26
  121.1000 2546.9299 43
  121.5000 2134.2986 36
  121.7000 1721.6680 28
  122.2000 1650.5243 27
  122.3000 2817.2742 47
  122.7000 1309.0364 21
  123.5000 1380.1799 23
  124.9000 1721.6680 28
  125.8000 1721.6678 28
  126.3000 3400.6499 58
  127.3000 2817.2742 47
  127.6000 2134.2986 36
  127.8000 1380.1802 23
  128.2000 3229.9055 55
  128.3000 1479.7805 24
  129.0000 1550.9241 25
  129.5000 1892.4119 31
  129.7000 1622.0668 27
  129.8000 2788.8171 47
  130.1000 3301.0486 56
  130.2000 1863.9543 31
  130.4000 1380.1802 23
  131.0000 1650.5243 27
  131.3000 2233.8997 37
  133.1000 2006.2411 33
  133.7000 2233.8997 37
  134.7000 1821.2683 30
  135.5000 2731.9016 46
  135.7000 3628.3083 62
  135.8000 2120.0693 35
  136.2000 2774.5879 47
  136.4000 3172.9907 54
  136.6000 2888.4177 49
  137.0000 2788.8171 47
  137.1000 1863.9543 31
  138.8000 1479.7805 24
  139.0000 1650.5243 27
  142.8000 1650.5243 27
  144.7000 1935.0970 32
  144.8000 1835.4969 30
  145.5000 1963.5546 33
  146.4000 2162.7561 36
  146.9000 1309.0365 21
  147.0000 1650.5242 27
  147.7000 1821.2683 30
  147.9000 1579.3811 26
  148.5000 6331.7529 109
  148.7000 8764.8535 151
  148.8000 2077.3811 35
  149.0000 7526.9556 129
  149.1000 10514.9746 181
  149.2000 2817.2732 47
  149.3000 9803.5449 169
  149.4000 1522.4642 25
  149.6000 2376.1860 40
  150.2000 1309.0365 21
  151.3000 2646.5305 45
  152.1000 1408.6371 23
  152.7000 2575.3875 43
  154.9000 1622.0667 27
  156.6000 5221.9180 89
  156.7000 1494.0094 24
  156.8000 2447.3291 41
  156.9000 2447.3291 41
  157.1000 2134.2986 36
  157.4000 1351.7225 22
  157.5000 1721.6680 28
  157.9000 2305.0425 39
  158.4000 1309.0365 21
  159.0000 1408.6371 23
  159.1000 2404.6436 40
  161.1000 1408.6371 23
  161.3000 2988.0183 50
  161.4000 1821.2683 30
  161.8000 1408.6371 23
  164.8000 1992.0121 33
  166.6000 3756.3652 64
  166.7000 1593.6096 26
  166.8000 1522.4662 25
  166.9000 2447.3291 41
  167.1000 3030.7043 51
  167.4000 1479.7805 24
  168.4000 1650.5243 27
  168.7000 1764.3535 29
  169.7000 1479.7805 24
  171.9000 2162.7561 36
  173.8000 1479.7805 24
  174.4000 1992.0121 33
  177.7000 1408.6371 23
  179.4000 1408.6371 23
  180.0000 2305.0425 39
  181.4000 1750.1251 29
  182.8000 1821.2683 30
  183.7000 1408.6371 23
  183.8000 1821.2683 30
  184.4000 1579.3811 26
  189.0000 1479.7805 24
  192.5000 1408.6371 23
  196.7000 1821.2683 30
  197.4000 2689.2170 45
  197.6000 1949.3274 32
  197.8000 3372.1851 57
  198.1000 5862.1982 100
  198.3000 19322.5176 335
  198.5000 11311.7754 195
  198.6000 6516.7222 112
  198.7000 2945.3330 50
  199.0000 3372.1926 57
  199.4000 2390.4143 40
  199.5000 3116.0762 53
  199.7000 1721.6678 28
  199.9000 2233.8997 37
  200.6000 3130.3047 53
  200.8000 2959.5610 50
  201.7000 1408.6371 23
  203.3000 1309.0364 21
  209.8000 2746.1313 46
  210.0000 2404.6436 40
  210.4000 2988.0183 50
  211.1000 2333.5000 39
  211.2000 2233.8997 37
  211.3000 1750.1251 29
  211.9000 1750.1251 29
  213.2000 1650.5243 27
  213.4000 1408.6371 23
  217.1000 1650.5243 27
  223.2000 1992.0121 33
  224.1000 1579.3811 26
  227.2000 1992.0121 33
  229.3000 1579.3811 26
  238.6000 2063.1558 34
  238.9000 2546.9299 43
  239.0000 2105.8413 35
  240.1000 1408.6371 23
  241.5000 1650.5242 27
  241.8000 1992.0121 33
  248.4000 1579.3811 26
  249.0000 1821.2683 30
  249.5000 1579.3811 26
  252.5000 3158.7622 53
  252.6000 5734.1499 98
  252.7000 6900.8994 119
  252.8000 6388.6680 110
  252.9000 6047.1802 104
  253.0000 6972.0430 120
  253.1000 11567.9004 200
  253.2000 9234.3994 159
  253.3000 2959.5610 50
  253.4000 8480.2803 146
  253.5000 8964.0557 154
  253.6000 4980.0313 85
  253.7000 2233.8997 37
  253.8000 2162.7561 36
  253.9000 2575.3875 43
  254.0000 1579.3811 26
  254.1000 2817.2742 47
  254.3000 2988.0183 50
  256.2000 1579.3811 26
  256.5000 1750.1251 29
  260.9000 1309.0365 21
  267.9000 1408.6371 23
  268.7000 1408.6371 23
  269.3000 1408.6371 23
  270.7000 2646.5305 45
  276.7000 1408.6371 23
  279.1000 3457.5630 59
  279.3000 5805.2920 99
  279.8000 1622.0668 27
  281.0000 1650.5243 27
  281.1000 2575.3875 43
  281.3000 1650.5243 27
  282.5000 1479.7805 24
  282.7000 1550.9241 25
  282.9000 1309.0365 21
  283.0000 6246.3809 107
  283.1000 4026.7107 69
  283.2000 2233.8997 37
  283.3000 4467.7993 76
  283.4000 2475.7864 42
  283.5000 2376.1858 40
  283.6000 2063.1558 34
  284.2000 1479.7805 24
  284.6000 1309.0365 21
  292.8000 1721.6680 28
  298.9000 1992.0121 33
  299.1000 1579.3811 26
  299.8000 1408.6371 23
  305.7000 1650.5243 27
  312.5000 3471.7927 59
  312.6000 4567.3999 78
  312.7000 9817.7764 169
  312.8000 4325.5122 74
  312.9000 8892.9111 153
  313.0000 7896.9063 136
  313.1000 8067.6499 139
  313.2000 5492.2627 94
  313.3000 8722.1680 150
  313.4000 6217.9243 107
  313.5000 1650.5242 27
  313.6000 2404.6436 40
  313.8000 1992.0121 33
  313.9000 2475.7864 42
  314.1000 1750.1251 29
  314.2000 3571.3936 61
  314.4000 2916.8748 49
  322.8000 2333.5000 39
  327.3000 2034.6982 34
  335.8000 7868.4438 135
  335.9000 1593.6046 26
  336.2000 5449.5708 93
  336.3000 9006.7402 155
  336.4000 3884.4207 66
  336.5000 1807.0353 30
  336.9000 2902.6460 49
  337.0000 1636.2952 27
  337.2000 4097.8535 70
  337.9000 1693.2106 28
  338.2000 1280.5790 21
  339.2000 2233.8997 37
  340.5000 3500.2502 59
  340.6000 1821.2683 30
  340.8000 2817.2742 47
  341.0000 1479.7805 24
  341.1000 1650.5243 27
  341.3000 3158.7622 53
  341.7000 1579.3811 26
  351.9000 2162.7561 36
  352.0000 3158.7622 53
  352.1000 2575.3875 43
  352.2000 1408.6371 23
  354.8000 3571.3936 61
  354.9000 1479.7805 24
  355.2000 1821.2683 30
  355.9000 1992.0121 33
  356.4000 2162.7561 36
  357.1000 1579.3811 26
  361.0000 1408.6371 23
  366.6000 1408.6371 23
  370.7000 2575.3875 43
  370.8000 1750.1251 29
  371.3000 1650.5243 27
  372.7000 1992.0121 33
  373.4000 1408.6371 23
  378.6000 1579.3811 26
  379.0000 1992.0121 33
  379.1000 1408.6371 23
  379.4000 2333.5000 39
  379.5000 2162.7561 36
  380.9000 1579.3811 26
  381.9000 1992.0121 33
  382.8000 2162.7561 36
  383.6000 1750.1251 29
  390.9000 3002.2468 51
  391.1000 2689.2170 45
  396.6000 6730.1553 116
  396.7000 11980.5303 207
  396.8000 17885.4258 310
  396.9000 12151.2754 210
  397.0000 10130.8057 175
  397.1000 16064.1533 278
  397.2000 15068.1494 261
  397.3000 16135.2998 279
  397.4000 11397.1563 197
  397.5000 11126.8115 192
  397.6000 4325.5122 74
  397.7000 8821.7686 152
  397.8000 5734.1499 98
  397.9000 7726.1626 133
  398.0000 2888.4177 49
  398.1000 2746.1313 46
  398.2000 5150.7749 88
  398.4000 1992.0121 33
  398.5000 4496.2559 77
  399.3000 2404.6436 40
  403.4000 1579.3811 26
  410.5000 1408.6371 23
  411.9000 1579.3811 26
  412.8000 1579.3811 26
  413.2000 1408.6371 23
  427.2000 1408.6371 23
  427.5000 1821.2683 30
  428.0000 1579.3811 26
  428.5000 1821.2683 30
  428.6000 1992.0121 33
  428.8000 1650.5243 27
  428.9000 2575.3875 43
  429.0000 2575.3875 43
  429.2000 1992.0121 33
  430.4000 1579.3811 26
  431.1000 1408.6371 23
  432.2000 1750.1251 29
  432.9000 6644.7837 114
  433.6000 1550.9241 25
  433.7000 1451.3225 24
  434.1000 1479.7805 24
  434.3000 1550.9241 25
  444.5000 4154.7686 71
  444.8000 2162.7561 36
  444.9000 2575.3875 43
  445.0000 1309.0365 21
  445.1000 1992.0121 33
  445.2000 2333.5000 39
  445.3000 3742.1375 64
  446.5000 1408.6371 23
  446.7000 1650.5243 27
  446.9000 1408.6371 23
  448.4000 1451.3230 24
  448.6000 4368.1968 74
  448.7000 8081.8696 139
  448.8000 7114.3218 122
  449.0000 4709.6851 80
  449.1000 2532.6953 43
  449.2000 2774.5862 47
  449.4000 12393.1553 214
  449.5000 5776.8345 99
  449.8000 3144.5325 53
  450.1000 1536.6923 25
  450.3000 3642.5366 62
  450.7000 1280.5790 21
  455.6000 1579.3811 26
  455.8000 1579.3811 26
  456.5000 5904.8936 101
  456.6000 32540.9453 564
  456.7000 34774.8398 603
  456.8000 47651.7773 827
  456.9000 52546.4414 912
  457.0000 57498.0117 999
  457.1000 52930.6094 919
  457.2000 51763.8672 899
  457.3000 57142.2969 992
  457.4000 53200.9492 924
  457.5000 39612.5898 687
  457.6000 18397.6563 318
  457.7000 13659.5117 236
  457.8000 13318.0244 230
  457.9000 23135.7969 401
  458.0000 22210.9355 385
  458.1000 20973.0430 363
  458.2000 18397.6563 318
  458.3000 20318.5254 352
  458.4000 12663.5059 219
  458.5000 12563.9063 217
  458.6000 7655.0186 132
  458.7000 4496.2559 77
  458.8000 4980.0313 85
  458.9000 4325.5122 74
  459.0000 2817.2742 47
  459.1000 3742.1375 64
  459.2000 5079.6313 87
  459.3000 2404.6436 40
  459.4000 2404.6436 40
  459.5000 2916.8755 49
  468.5000 1408.6371 23
  470.3000 1479.7804 24
  470.7000 1309.0365 21
  471.8000 1992.0121 33
  471.9000 1408.6371 23
  472.1000 2333.5000 39
  472.9000 1821.2683 30
  474.2000 2746.1313 46
  474.5000 1408.6371 23
  478.8000 1579.3811 26
  488.8000 2162.7561 36
  497.7000 2746.1313 46
  497.8000 1992.0121 33
  498.0000 3813.2803 65
  498.1000 2575.3875 43
  498.2000 1579.3811 26
  498.3000 1579.3811 26
  498.4000 2404.6436 40
  498.8000 1579.3811 26
  499.4000 1750.1251 29
  502.5000 1579.3811 26
  503.2000 1750.1251 29
  503.3000 1579.3811 26
  503.9000 1750.1251 29
  505.1000 2162.7561 36
  506.7000 1579.3811 26
  515.7000 1992.0121 33
  516.2000 2162.7561 36
  522.2000 2233.8997 37
  523.2000 1550.9240 25
  523.6000 2404.6436 40
  535.9000 1650.5243 27
  546.8000 1408.6371 23
  547.0000 1408.6371 23
  547.3000 2575.3875 43
  547.4000 2162.7561 36
  547.5000 6075.6377 104
  548.1000 1408.6371 23
  548.4000 2333.5000 39
  548.5000 1650.5243 27
  548.7000 1650.5243 27
  550.2000 1693.2106 28
  551.2000 2134.2986 36
  551.3000 1650.5242 27
  551.6000 1408.6371 23
  552.4000 1408.6371 23
  560.6000 1579.3811 26
  624.3000 1750.1251 29
  631.7000 1579.3811 26
  638.9000 1408.6371 23
  667.0000 1750.1251 29
  694.0000 1408.6371 23
  702.6000 1408.6371 23
  717.1000 1750.1251 29
  741.3000 1579.3811 26
  745.5000 1750.1251 29
  772.6000 1750.1251 29
  775.6000 1579.3811 26
  775.8000 2916.8755 49
  776.0000 1579.3811 26
  776.4000 2333.5000 39
  777.1000 1579.3811 26
  780.8000 1579.3811 26
  830.2000 2162.7561 36
  835.9000 1579.3811 26
  913.4000 1408.6371 23
  923.0000 1992.0121 33
  929.9000 3329.5061 56
  930.0000 2988.0183 50
  930.1000 3571.3936 61
  930.3000 2162.7561 36
  930.5000 3500.2502 59
  930.6000 1650.5243 27
  930.7000 2162.7561 36
  930.8000 2746.1313 46
  930.9000 2404.6436 40
  931.0000 1992.0121 33
  931.3000 3329.5061 56
  931.4000 1992.0121 33
  931.6000 1408.6371 23
  931.7000 1650.5243 27
  932.3000 1821.2683 30
  984.9000 1408.6371 23
  1026.4000 1750.1251 29
  1095.1000 1750.1251 29
  1274.2000 1750.1251 29
  1386.0000 1750.1251 29
  1386.2000 1579.3811 26
  1386.4000 1750.1251 29
  1386.7000 1579.3811 26
  1387.2000 2333.5000 39
//